N-[2-(1-methylpiperidin-2-yl)ethyl]-6-(quinolin-5-yl)pyridine-3-carboxamide

• ChemBase编号: 395758
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(C(=O)NCCC2N(C)CCCC2)cnc(c2c3c(nccc3)ccc2)cc1
• Canonical SMILES: CN1CCCCC1CCNC(=O)c1ccc(nc1)c1cccc2c1cccn2
• InChI: InChI=1S/C23H26N4O/c1-27-15-3-2-6-18(27)12-14-25-23(28)17-10-11-22(26-16-17)19-7-4-9-21-20(19)8-5-13-24-21/h4-5,7-11,13,16,18H,2-3,6,12,14-15H2,1H3,(H,25,28)
• InChIKey: NCHVGJXNMDXZNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methylpiperidin-2-yl)ethyl]-6-(quinolin-5-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[2-(1-methylpiperidin-2-yl)ethyl]-6-(quinolin-5-yl)pyridine-3-carboxamide
• 别名: N-[2-(1-methylpiperidin-2-yl)ethyl]-6-quinolin-5-ylnicotinamide

理论计算性质

JChem

• Acid pKa: 13.933647
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.28706232
• LogD (pH = 7.4): 1.2457778
• Log P: 3.0093575
• 摩尔折射率: 111.2584 cm^3
• 极化性: 45.454285 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.51
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5