N-[(3R,4R)-1-[(2-ethylphenyl)methyl]-3-hydroxypiperidin-4-yl]pyridine-3-carboxamide

• ChemBase ID: 674303
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: C(=O)(N[C@H]1[C@@H](CN(Cc2c(CC)cccc2)CC1)O)c1cnccc1
• Canonical SMILES: CCc1ccccc1CN1CC[C@H]([C@@H](C1)O)NC(=O)c1cccnc1
• InChI: InChI=1S/C20H25N3O2/c1-2-15-6-3-4-7-17(15)13-23-11-9-18(19(24)14-23)22-20(25)16-8-5-10-21-12-16/h3-8,10,12,18-19,24H,2,9,11,13-14H2,1H3,(H,22,25)/t18-,19-/m1/s1
• InChIKey: WVLQOFCPHWYROU-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-1-[(2-ethylphenyl)methyl]-3-hydroxypiperidin-4-yl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-1-[(2-ethylphenyl)methyl]-3-hydroxypiperidin-4-yl]pyridine-3-carboxamide
• Synonyms: N-[(3R*,4R*)-1-(2-ethylbenzyl)-3-hydroxypiperidin-4-yl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.735841
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9602435
• LogD (pH = 7.4): 0.80753064
• Log P: 1.8488643
• Molar Refractivity: 98.6792 cm^3
• Polarizability: 37.926483 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.62
• LOG S: -3.06
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 5