N-[3-(4-{[2-(2-methoxyphenyl)ethyl]amino}piperidin-1-yl)phenyl]pyridine-3-carboxamide

• ChemBase ID: 551587
• Molecular Formular: C26H30N4O2
• Molecular Mass: 430.542
• Monoisotopic Mass: 430.23687622
• SMILES: C(=O)(c1cnccc1)Nc1cc(N2CCC(CC2)NCCc2c(OC)cccc2)ccc1
• Canonical SMILES: COc1ccccc1CCNC1CCN(CC1)c1cccc(c1)NC(=O)c1cccnc1
• InChI: InChI=1S/C26H30N4O2/c1-32-25-10-3-2-6-20(25)11-15-28-22-12-16-30(17-13-22)24-9-4-8-23(18-24)29-26(31)21-7-5-14-27-19-21/h2-10,14,18-19,22,28H,11-13,15-17H2,1H3,(H,29,31)
• InChIKey: YYJUJTALQRWZPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-{[2-(2-methoxyphenyl)ethyl]amino}piperidin-1-yl)phenyl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[3-(4-{[2-(2-methoxyphenyl)ethyl]amino}piperidin-1-yl)phenyl]pyridine-3-carboxamide
• Synonyms: N-[3-(4-{[2-(2-methoxyphenyl)ethyl]amino}-1-piperidinyl)phenyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.693422
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.22870302
• LogD (pH = 7.4): 0.9321299
• Log P: 3.4547234
• Molar Refractivity: 129.8504 cm^3
• Polarizability: 48.9125 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.43
• LOG S: -5.42
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 7