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1-(carbamoylmethyl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]piperidine-3-carboxamide
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ChemBase ID:
370303
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Molecular Formular:
C12H20N6O2S
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Molecular Mass:
312.3912
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Monoisotopic Mass:
312.13684491
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SMILES and InChIs
SMILES:
n1[nH]c(cn1)SCCNC(=O)C1CN(CC(=O)N)CCC1
Canonical SMILES:
NC(=O)CN1CCCC(C1)C(=O)NCCSc1cnn[nH]1
InChI:
InChI=1S/C12H20N6O2S/c13-10(19)8-18-4-1-2-9(7-18)12(20)14-3-5-21-11-6-15-17-16-11/h6,9H,1-5,7-8H2,(H2,13,19)(H,14,20)(H,15,16,17)
InChIKey:
ATTNCPNPKFHCAL-UHFFFAOYSA-N
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Cite this record
CBID:370303 http://www.chembase.cn/molecule-370303.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-(carbamoylmethyl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]piperidine-3-carboxamide
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IUPAC Traditional name
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1-(carbamoylmethyl)-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]piperidine-3-carboxamide
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Synonyms
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1-(2-amino-2-oxoethyl)-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]piperidine-3-carboxamide
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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)
Acid pKa
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7.285663
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H Acceptors
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5
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H Donor
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3
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LogD (pH = 5.5)
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-3.406155
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LogD (pH = 7.4)
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-1.944012
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Log P
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-1.9980121
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Molar Refractivity
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81.1905 cm3
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Polarizability
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31.028872 Å3
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Polar Surface Area
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117.0 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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3
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Log P
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-0.34
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LOG S
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-2.5
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Polar Surface Area
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117.0 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent