2-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]pyridine-4-carboxamide

• ChemBase ID: 344646
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: c1(N2CCC(CC2)(CCc2ccccc2)CO)cc(C(=O)N)ccn1
• Canonical SMILES: OCC1(CCN(CC1)c1nccc(c1)C(=O)N)CCc1ccccc1
• InChI: InChI=1S/C20H25N3O2/c21-19(25)17-7-11-22-18(14-17)23-12-9-20(15-24,10-13-23)8-6-16-4-2-1-3-5-16/h1-5,7,11,14,24H,6,8-10,12-13,15H2,(H2,21,25)
• InChIKey: ZVBXLOWMRPGNRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]pyridine-4-carboxamide
• IUPAC Traditional name: 2-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]pyridine-4-carboxamide
• Synonyms: 2-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.832506
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4209285
• LogD (pH = 7.4): 2.4873958
• Log P: 2.4883175
• Molar Refractivity: 99.959 cm^3
• Polarizability: 37.542336 Å^3
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.37
• LOG S: -3.7
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 6