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

• ChemBase编号: 655401
• 分子式: C22H24N4OS
• 平均质量: 392.51716
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-(3-{4-[(thiophen-2-ylmethyl)amino]piperidin-1-yl}phenyl)pyridine-3-carboxamide
• IUPAC传统名: N-(3-{4-[(thiophen-2-ylmethyl)amino]piperidin-1-yl}phenyl)pyridine-3-carboxamide
• 别名: N-(3-{4-[(2-thienylmethyl)amino]-1-piperidinyl}phenyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.69335
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.090150766
• LogD (pH = 7.4): 1.3343652
• Log P: 3.2366147
• 摩尔折射率: 115.5221 cm^3
• 极化性: 43.268673 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.09
• LOG S: -4.99
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6