1-(1-methyl-1H-indole-2-carbonyl)-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide

• ChemBase编号: 734245
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(C(=O)N2C(C(=O)NCc3ccncc3)CNCC2)n(c2c(c1)cccc2)C
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1cc2c(n1C)cccc2)NCc1ccncc1
• InChI: InChI=1S/C21H23N5O2/c1-25-17-5-3-2-4-16(17)12-18(25)21(28)26-11-10-23-14-19(26)20(27)24-13-15-6-8-22-9-7-15/h2-9,12,19,23H,10-11,13-14H2,1H3,(H,24,27)
• InChIKey: WUPSRJYDOOMPQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-1H-indole-2-carbonyl)-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide
• IUPAC传统名: 1-(1-methylindole-2-carbonyl)-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide
• 别名: 1-[(1-methyl-1H-indol-2-yl)carbonyl]-N-(4-pyridinylmethyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.054801
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0902567
• LogD (pH = 7.4): 0.42326978
• Log P: 0.5912228
• 摩尔折射率: 106.5504 cm^3
• 极化性: 41.878597 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.89
• LOG S: -1.2
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4