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

• ChemBase编号: 858099
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(C(=O)NCCC2N(C)CCCC2)cnc(N(Cc2cnccc2)C)cc1
• Canonical SMILES: CN1CCCCC1CCNC(=O)c1ccc(nc1)N(Cc1cccnc1)C
• InChI: InChI=1S/C21H29N5O/c1-25-13-4-3-7-19(25)10-12-23-21(27)18-8-9-20(24-15-18)26(2)16-17-6-5-11-22-14-17/h5-6,8-9,11,14-15,19H,3-4,7,10,12-13,16H2,1-2H3,(H,23,27)
• InChIKey: AYHORXQUQFSYTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.612826
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4091733
• LogD (pH = 7.4): 0.23059054
• Log P: 2.0279293
• 摩尔折射率: 109.7707 cm^3
• 极化性: 41.307472 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -3.91
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 7