6-(4-methylpiperidin-1-yl)-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide

• ChemBase编号: 501246
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: N1(c2ncc(C(=O)NCCC3N(C)CCCC3)cc2)CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)c1ccc(cn1)C(=O)NCCC1CCCCN1C
• InChI: InChI=1S/C20H32N4O/c1-16-9-13-24(14-10-16)19-7-6-17(15-22-19)20(25)21-11-8-18-5-3-4-12-23(18)2/h6-7,15-16,18H,3-5,8-14H2,1-2H3,(H,21,25)
• InChIKey: AOLKGGJJXNLFON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-methylpiperidin-1-yl)-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide
• IUPAC传统名: 6-(4-methylpiperidin-1-yl)-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide
• 别名: 6-(4-methyl-1-piperidinyl)-N-[2-(1-methyl-2-piperidinyl)ethyl]nicotinamide

理论计算性质

JChem

• 摩尔折射率: 104.0056 cm^3
• 极化性: 39.252632 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.615441
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.70860744
• LogD (pH = 7.4): 0.862035
• Log P: 2.6585138

Provided by Chembridge

• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 4.2
• LOG S: -4.84