1,4-dimethyl-2-(3-phenylpiperazine-1-carbonyl)-1H-indole

• ChemBase编号: 747324
• 分子式: C21H23N3O
• 平均质量: 333.42682
• 单一同位素质量: 333.18411237
• SMILES: c1(n(c2c(c1)c(ccc2)C)C)C(=O)N1CC(NCC1)c1ccccc1
• Canonical SMILES: O=C(c1cc2c(n1C)cccc2C)N1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C21H23N3O/c1-15-7-6-10-19-17(15)13-20(23(19)2)21(25)24-12-11-22-18(14-24)16-8-4-3-5-9-16/h3-10,13,18,22H,11-12,14H2,1-2H3
• InChIKey: HDNTYTJCVZSVTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-dimethyl-2-(3-phenylpiperazine-1-carbonyl)-1H-indole
• IUPAC传统名: 1,4-dimethyl-2-(3-phenylpiperazine-1-carbonyl)indole
• 别名: 1,4-dimethyl-2-[(3-phenylpiperazin-1-yl)carbonyl]-1H-indole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5692027
• LogD (pH = 7.4): 3.0590699
• Log P: 3.2754107
• 摩尔折射率: 100.8699 cm^3
• 极化性: 39.70278 Å^3
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.25
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 2