5-(4-methyl-3-phenylpiperazine-1-carbonyl)-1H-indole

• ChemBase编号: 830497
• 分子式: C20H21N3O
• 平均质量: 319.40024
• 单一同位素质量: 319.16846231
• SMILES: N1(C(=O)c2cc3c([nH]cc3)cc2)CC(N(CC1)C)c1ccccc1
• Canonical SMILES: CN1CCN(CC1c1ccccc1)C(=O)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C20H21N3O/c1-22-11-12-23(14-19(22)15-5-3-2-4-6-15)20(24)17-7-8-18-16(13-17)9-10-21-18/h2-10,13,19,21H,11-12,14H2,1H3
• InChIKey: XGHYJCXYEBPPSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methyl-3-phenylpiperazine-1-carbonyl)-1H-indole
• IUPAC传统名: 5-(4-methyl-3-phenylpiperazine-1-carbonyl)-1H-indole
• 别名: 5-[(4-methyl-3-phenylpiperazin-1-yl)carbonyl]-1H-indole

理论计算性质

JChem

• Acid pKa: 15.915484
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5635244
• LogD (pH = 7.4): 2.8758204
• Log P: 3.00136
• 摩尔折射率: 96.3492 cm^3
• 极化性: 38.013847 Å^3
• 极化表面积: 39.34 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: 1.93
• LOG S: -3.18
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 2