[4-(2-phenylethyl)-1-(pyridine-4-carbonyl)piperidin-4-yl]methanol

• ChemBase ID: 335016
• Molecular Formular: C20H24N2O2
• Molecular Mass: 324.41676
• Monoisotopic Mass: 324.18377802
• SMILES: C(=O)(N1CCC(CC1)(CCc1ccccc1)CO)c1ccncc1
• Canonical SMILES: OCC1(CCc2ccccc2)CCN(CC1)C(=O)c1ccncc1
• InChI: InChI=1S/C20H24N2O2/c23-16-20(9-6-17-4-2-1-3-5-17)10-14-22(15-11-20)19(24)18-7-12-21-13-8-18/h1-5,7-8,12-13,23H,6,9-11,14-16H2
• InChIKey: CZHYGOKLAWGCSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(2-phenylethyl)-1-(pyridine-4-carbonyl)piperidin-4-yl]methanol
• IUPAC Traditional name: [4-(2-phenylethyl)-1-(pyridine-4-carbonyl)piperidin-4-yl]methanol
• Synonyms: [1-isonicotinoyl-4-(2-phenylethyl)-4-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.105164
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2302964
• LogD (pH = 7.4): 2.233132
• Log P: 2.2331684
• Molar Refractivity: 95.0103 cm^3
• Polarizability: 36.40375 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.7
• LOG S: -3.96
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 5