3,4,7-trimethyl-2-(3-phenylpiperazine-1-carbonyl)-1H-indole

• ChemBase编号: 627367
• 分子式: C22H25N3O
• 平均质量: 347.4534
• 单一同位素质量: 347.19976244
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N1CC(NCC1)c1ccccc1
• Canonical SMILES: O=C(c1[nH]c2c(c1C)c(C)ccc2C)N1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C22H25N3O/c1-14-9-10-15(2)20-19(14)16(3)21(24-20)22(26)25-12-11-23-18(13-25)17-7-5-4-6-8-17/h4-10,18,23-24H,11-13H2,1-3H3
• InChIKey: ILHVHRXSMAXBII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4,7-trimethyl-2-(3-phenylpiperazine-1-carbonyl)-1H-indole
• IUPAC传统名: 3,4,7-trimethyl-2-(3-phenylpiperazine-1-carbonyl)-1H-indole
• 别名: 3,4,7-trimethyl-2-[(3-phenyl-1-piperazinyl)carbonyl]-1H-indole

理论计算性质

JChem

• Acid pKa: 14.1970415
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.3723693
• LogD (pH = 7.4): 3.8622367
• Log P: 4.0785775
• 摩尔折射率: 106.0556 cm^3
• 极化性: 41.47255 Å^3
• 极化表面积: 48.13 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: 2
• Log P: 2.41
• LOG S: -3.79
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 2