N-({1-[(2-phenylethyl)carbamoyl]piperidin-3-yl}methyl)pyridine-3-carboxamide

• ChemBase ID: 744958
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: N1(C(=O)NCCc2ccccc2)CC(CNC(=O)c2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1cccnc1)NCCc1ccccc1
• InChI: InChI=1S/C21H26N4O2/c26-20(19-9-4-11-22-15-19)24-14-18-8-5-13-25(16-18)21(27)23-12-10-17-6-2-1-3-7-17/h1-4,6-7,9,11,15,18H,5,8,10,12-14,16H2,(H,23,27)(H,24,26)
• InChIKey: UOYFVPHKMNWCTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-phenylethyl)carbamoyl]piperidin-3-yl}methyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-({1-[(2-phenylethyl)carbamoyl]piperidin-3-yl}methyl)pyridine-3-carboxamide
• Synonyms: N-[(1-{[(2-phenylethyl)amino]carbonyl}-3-piperidinyl)methyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8176365
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4839069
• LogD (pH = 7.4): 1.4889476
• Log P: 1.4890126
• Molar Refractivity: 105.2587 cm^3
• Polarizability: 40.047256 Å^3
• Polar Surface Area: 74.33 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: 2.12
• LOG S: -5.34
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6