N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-4-methylpiperidine-4-carboxamide

• ChemBase编号: 669144
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: c1(N2CCCCCCC2)c(CNC(=O)C2(CCNCC2)C)cccn1
• Canonical SMILES: O=C(C1(C)CCNCC1)NCc1cccnc1N1CCCCCCC1
• InChI: InChI=1S/C20H32N4O/c1-20(9-12-21-13-10-20)19(25)23-16-17-8-7-11-22-18(17)24-14-5-3-2-4-6-15-24/h7-8,11,21H,2-6,9-10,12-16H2,1H3,(H,23,25)
• InChIKey: ZYWCQQKZYLAXAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-4-methylpiperidine-4-carboxamide
• IUPAC传统名: N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-4-methylpiperidine-4-carboxamide
• 别名: N-[(2-azocan-1-ylpyridin-3-yl)methyl]-4-methylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.655892
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1211157
• LogD (pH = 7.4): 0.15704748
• Log P: 2.8017855
• 摩尔折射率: 102.837 cm^3
• 极化性: 39.46762 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.46
• LOG S: -3.81
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 4