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

• ChemBase ID: 394017
• Molecular Formular: C25H28N4O2
• Molecular Mass: 416.51542
• Monoisotopic Mass: 416.22122616
• SMILES: C(=O)(c1cnccc1)Nc1cc(N2CCC(NCc3ccc(cc3)OC)CC2)ccc1
• Canonical SMILES: COc1ccc(cc1)CNC1CCN(CC1)c1cccc(c1)NC(=O)c1cccnc1
• InChI: InChI=1S/C25H28N4O2/c1-31-24-9-7-19(8-10-24)17-27-21-11-14-29(15-12-21)23-6-2-5-22(16-23)28-25(30)20-4-3-13-26-18-20/h2-10,13,16,18,21,27H,11-12,14-15,17H2,1H3,(H,28,30)
• InChIKey: JXSRUBWVJQGDMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.693372
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.033157203
• LogD (pH = 7.4): 0.94640625
• Log P: 3.166062
• Molar Refractivity: 125.0954 cm^3
• Polarizability: 47.142784 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.36
• LOG S: -4.9
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 6