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

• ChemBase编号: 756809
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: c1(C(=O)NCCC2N(C)CCCC2)cnc(NC2CCN(CC2)C)cc1
• Canonical SMILES: CN1CCC(CC1)Nc1ccc(cn1)C(=O)NCCC1CCCCN1C
• InChI: InChI=1S/C20H33N5O/c1-24-13-9-17(10-14-24)23-19-7-6-16(15-22-19)20(26)21-11-8-18-5-3-4-12-25(18)2/h6-7,15,17-18H,3-5,8-14H2,1-2H3,(H,21,26)(H,22,23)
• InChIKey: SNTKAFWIJIMSED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.636001
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.395523
• LogD (pH = 7.4): -2.1128137
• Log P: 0.912669
• 摩尔折射率: 108.5313 cm^3
• 极化性: 40.779694 Å^3
• 极化表面积: 60.5 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: 4
• 质子供体: 2
• Log P: 2.35
• LOG S: -3.03
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 6