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[3-(3-phenylpropyl)-1-(quinolin-5-ylmethyl)piperidin-3-yl]methanol
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ChemBase ID:
341742
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Molecular Formular:
C25H30N2O
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Molecular Mass:
374.5185
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Monoisotopic Mass:
374.23581359
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SMILES and InChIs
SMILES:
N1(Cc2c3c(nccc3)ccc2)CC(CO)(CCCc2ccccc2)CCC1
Canonical SMILES:
OCC1(CCCN(C1)Cc1cccc2c1cccn2)CCCc1ccccc1
InChI:
InChI=1S/C25H30N2O/c28-20-25(14-5-10-21-8-2-1-3-9-21)15-7-17-27(19-25)18-22-11-4-13-24-23(22)12-6-16-26-24/h1-4,6,8-9,11-13,16,28H,5,7,10,14-15,17-20H2
InChIKey:
KVYIQCQLBFZGJF-UHFFFAOYSA-N
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Cite this record
CBID:341742 http://www.chembase.cn/molecule-341742.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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[3-(3-phenylpropyl)-1-(quinolin-5-ylmethyl)piperidin-3-yl]methanol
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IUPAC Traditional name
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[3-(3-phenylpropyl)-1-(quinolin-5-ylmethyl)piperidin-3-yl]methanol
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Synonyms
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[3-(3-phenylpropyl)-1-(5-quinolinylmethyl)-3-piperidinyl]methanol
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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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15.071245
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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1.5006396
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LogD (pH = 7.4)
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2.8769157
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Log P
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4.852376
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Molar Refractivity
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115.2064 cm3
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Polarizability
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46.41051 Å3
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Polar Surface Area
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36.36 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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3
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H Donor
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1
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Log P
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4.58
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LOG S
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-4.29
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Polar Surface Area
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36.36 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