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N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide
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ChemBase ID:
323100
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Molecular Formular:
C22H31FN6O2
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Molecular Mass:
430.5189432
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Monoisotopic Mass:
430.24925248
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SMILES and InChIs
SMILES:
n1nn(cn1)CCC(=O)N(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1
Canonical SMILES:
O=C(N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F)CCn1cnnn1
InChI:
InChI=1S/C22H31FN6O2/c23-21-6-2-1-4-19(21)15-27-10-7-18(8-11-27)14-28(16-20-5-3-13-31-20)22(30)9-12-29-17-24-25-26-29/h1-2,4,6,17-18,20H,3,5,7-16H2
InChIKey:
NOGOHPBQALZTFL-UHFFFAOYSA-N
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Cite this record
CBID:323100 http://www.chembase.cn/molecule-323100.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide
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IUPAC Traditional name
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N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-3-(1,2,3,4-tetrazol-1-yl)propanamide
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Synonyms
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N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-3-(1H-tetrazol-1-yl)propanamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
H Acceptors
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6
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H Donor
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0
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LogD (pH = 5.5)
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-1.0084678
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LogD (pH = 7.4)
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0.758117
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Log P
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1.4812882
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Molar Refractivity
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129.287 cm3
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Polarizability
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44.28339 Å3
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Polar Surface Area
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76.38 Å2
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Rotatable Bonds
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9
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Lipinski's Rule of Five
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true
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H Acceptors
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7
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H Donor
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0
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Log P
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2.93
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LOG S
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-1.99
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Polar Surface Area
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76.38 Å2
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Rotatable Bonds
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9
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent