4-(4-chlorophenoxy)-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methylpiperidine-4-carboxamide

• ChemBase编号: 313319
• 分子式: C21H23ClN4O2
• 平均质量: 398.88592
• 单一同位素质量: 398.15095368
• SMILES: c1(n2c(nc1)cccc2)CN(C(=O)C1(Oc2ccc(Cl)cc2)CCNCC1)C
• Canonical SMILES: Clc1ccc(cc1)OC1(CCNCC1)C(=O)N(Cc1cnc2n1cccc2)C
• InChI: InChI=1S/C21H23ClN4O2/c1-25(15-17-14-24-19-4-2-3-13-26(17)19)20(27)21(9-11-23-12-10-21)28-18-7-5-16(22)6-8-18/h2-8,13-14,23H,9-12,15H2,1H3
• InChIKey: PCMWBAKMCRZDHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenoxy)-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methylpiperidine-4-carboxamide
• IUPAC传统名: 4-(4-chlorophenoxy)-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methylpiperidine-4-carboxamide
• 别名: 4-(4-chlorophenoxy)-N-(imidazo[1,2-a]pyridin-3-ylmethyl)-N-methylpiperidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9852431
• LogD (pH = 7.4): -0.36128998
• Log P: 1.8406953
• 摩尔折射率: 109.5909 cm^3
• 极化性: 42.156254 Å^3
• 极化表面积: 58.87 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: 2.38
• LOG S: -4.14
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5