N-[(5-chloro-1H-indol-2-yl)methyl]-4-(4-methylpiperazin-1-yl)benzamide

• ChemBase编号: 369876
• 分子式: C21H23ClN4O
• 平均质量: 382.88652
• 单一同位素质量: 382.15603906
• SMILES: [nH]1c(cc2c1ccc(c2)Cl)CNC(=O)c1ccc(N2CCN(CC2)C)cc1
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1)C(=O)NCc1cc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C21H23ClN4O/c1-25-8-10-26(11-9-25)19-5-2-15(3-6-19)21(27)23-14-18-13-16-12-17(22)4-7-20(16)24-18/h2-7,12-13,24H,8-11,14H2,1H3,(H,23,27)
• InChIKey: GGAXAAPVDAYWPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-1H-indol-2-yl)methyl]-4-(4-methylpiperazin-1-yl)benzamide
• IUPAC传统名: N-[(5-chloro-1H-indol-2-yl)methyl]-4-(4-methylpiperazin-1-yl)benzamide
• 别名: N-[(5-chloro-1H-indol-2-yl)methyl]-4-(4-methyl-1-piperazinyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.336279
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.106243
• LogD (pH = 7.4): 2.8288536
• Log P: 3.3500066
• 摩尔折射率: 110.8932 cm^3
• 极化性: 42.806232 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: 2
• 质子供体: 2
• Log P: 3.28
• LOG S: -5.39
• 极化表面积: 51.37 Å^2
• 可自由旋转的化学键: 4