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

• ChemBase ID: 470364
• Molecular Formular: C23H26N4OS
• Molecular Mass: 406.54374
• Monoisotopic Mass: 406.18273247
• SMILES: C(=O)(c1cnccc1)Nc1cc(N2CCC(N(Cc3cscc3)C)CC2)ccc1
• Canonical SMILES: CN(C1CCN(CC1)c1cccc(c1)NC(=O)c1cccnc1)Cc1cscc1
• InChI: InChI=1S/C23H26N4OS/c1-26(16-18-9-13-29-17-18)21-7-11-27(12-8-21)22-6-2-5-20(14-22)25-23(28)19-4-3-10-24-15-19/h2-6,9-10,13-15,17,21H,7-8,11-12,16H2,1H3,(H,25,28)
• InChIKey: CWHBTABYAWELKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.693343
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.21549933
• LogD (pH = 7.4): 1.7428926
• Log P: 3.4872231
• Molar Refractivity: 121.0327 cm^3
• Polarizability: 45.108456 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.55
• LOG S: -4.73
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6