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

• ChemBase ID: 655401
• Molecular Formular: C22H24N4OS
• Molecular Mass: 392.51716
• Monoisotopic Mass: 392.16708241
• SMILES: C(=O)(c1cnccc1)Nc1cc(N2CCC(NCc3sccc3)CC2)ccc1
• Canonical SMILES: O=C(c1cccnc1)Nc1cccc(c1)N1CCC(CC1)NCc1cccs1
• InChI: InChI=1S/C22H24N4OS/c27-22(17-4-2-10-23-15-17)25-19-5-1-6-20(14-19)26-11-8-18(9-12-26)24-16-21-7-3-13-28-21/h1-7,10,13-15,18,24H,8-9,11-12,16H2,(H,25,27)
• InChIKey: NYCOUUBRINYJRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.69335
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.090150766
• LogD (pH = 7.4): 1.3343652
• Log P: 3.2366147
• Molar Refractivity: 115.5221 cm^3
• Polarizability: 43.268673 Å^3
• Polar Surface Area: 57.26 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: 3.09
• LOG S: -4.99
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 6