N-[1-(2-phenylethyl)piperidin-3-yl]pyridine-4-carboxamide

• ChemBase ID: 826523
• Molecular Formular: C19H23N3O
• Molecular Mass: 309.40542
• Monoisotopic Mass: 309.18411237
• SMILES: C(=O)(NC1CN(CCc2ccccc2)CCC1)c1ccncc1
• Canonical SMILES: O=C(c1ccncc1)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C19H23N3O/c23-19(17-8-11-20-12-9-17)21-18-7-4-13-22(15-18)14-10-16-5-2-1-3-6-16/h1-3,5-6,8-9,11-12,18H,4,7,10,13-15H2,(H,21,23)
• InChIKey: QSCHDUSBRGDZGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2-phenylethyl)piperidin-3-yl]pyridine-4-carboxamide
• IUPAC Traditional name: N-[1-(2-phenylethyl)piperidin-3-yl]pyridine-4-carboxamide
• Synonyms: N-[1-(2-phenylethyl)-3-piperidinyl]isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.256731
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.34124333
• LogD (pH = 7.4): 1.4347863
• Log P: 2.327233
• Molar Refractivity: 92.4741 cm^3
• Polarizability: 35.47728 Å^3
• Polar Surface Area: 45.23 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: 3.05
• LOG S: -3.41
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5