6-[methyl(thiophen-3-ylmethyl)amino]-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide

• ChemBase编号: 753373
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: c1(C(=O)NCCC2N(C)CCCC2)cnc(N(Cc2cscc2)C)cc1
• Canonical SMILES: CN1CCCCC1CCNC(=O)c1ccc(nc1)N(Cc1cscc1)C
• InChI: InChI=1S/C20H28N4OS/c1-23-11-4-3-5-18(23)8-10-21-20(25)17-6-7-19(22-13-17)24(2)14-16-9-12-26-15-16/h6-7,9,12-13,15,18H,3-5,8,10-11,14H2,1-2H3,(H,21,25)
• InChIKey: YUMNEFSKYDQTML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[methyl(thiophen-3-ylmethyl)amino]-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide
• IUPAC传统名: 6-[methyl(thiophen-3-ylmethyl)amino]-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide
• 别名: N-[2-(1-methyl-2-piperidinyl)ethyl]-6-[methyl(3-thienylmethyl)amino]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.612879
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.33882308
• LogD (pH = 7.4): 1.2297124
• Log P: 3.0260437
• 摩尔折射率: 109.0334 cm^3
• 极化性: 40.855885 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.04
• LOG S: -4.55
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7