4-chloro-N-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}-1H-indole-2-carboxamide

• ChemBase编号: 784767
• 分子式: C20H27ClN4O
• 平均质量: 374.90758
• 单一同位素质量: 374.18733918
• SMILES: c1(cc2c([nH]1)cccc2Cl)C(=O)NCC1(N2CCN(CC2)C)CCCC1
• Canonical SMILES: CN1CCN(CC1)C1(CCCC1)CNC(=O)c1cc2c([nH]1)cccc2Cl
• InChI: InChI=1S/C20H27ClN4O/c1-24-9-11-25(12-10-24)20(7-2-3-8-20)14-22-19(26)18-13-15-16(21)5-4-6-17(15)23-18/h4-6,13,23H,2-3,7-12,14H2,1H3,(H,22,26)
• InChIKey: FIOUYLMLTBZACH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}-1H-indole-2-carboxamide
• IUPAC传统名: 4-chloro-N-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}-1H-indole-2-carboxamide
• 别名: 4-chloro-N-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.036943
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.03447506
• LogD (pH = 7.4): 1.8016979
• Log P: 2.8146048
• 摩尔折射率: 106.1739 cm^3
• 极化性: 42.099594 Å^3
• 极化表面积: 51.37 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: 3
• 质子供体: 2
• Log P: 2.82
• LOG S: -4.34
• 极化表面积: 51.37 Å^2
• 可自由旋转的化学键: 4