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

• ChemBase ID: 640606
• Molecular Formular: C19H23N3O
• Molecular Mass: 309.40542
• Monoisotopic Mass: 309.18411237
• SMILES: C(=O)(NC1CN(CCc2ccccc2)CCC1)c1ncccc1
• Canonical SMILES: O=C(c1ccccn1)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C19H23N3O/c23-19(18-10-4-5-12-20-18)21-17-9-6-13-22(15-17)14-11-16-7-2-1-3-8-16/h1-5,7-8,10,12,17H,6,9,11,13-15H2,(H,21,23)
• InChIKey: QUNWXOBOBYZRFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.668285
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.09925427
• LogD (pH = 7.4): 1.8731945
• Log P: 2.7130835
• Molar Refractivity: 92.1021 cm^3
• Polarizability: 35.482998 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: 3.4
• LOG S: -3.58
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5