1-(3-phenylpiperazin-1-yl)-2-(2,4,7-trimethyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 525938
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N1CC(NCC1)c1ccccc1
• Canonical SMILES: O=C(N1CCNC(C1)c1ccccc1)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C23H27N3O/c1-15-9-10-16(2)23-22(15)19(17(3)25-23)13-21(27)26-12-11-24-20(14-26)18-7-5-4-6-8-18/h4-10,20,24-25H,11-14H2,1-3H3
• InChIKey: BQYKDVYKTYDGOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-phenylpiperazin-1-yl)-2-(2,4,7-trimethyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-(3-phenylpiperazin-1-yl)-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanone
• 别名: 2,4,7-trimethyl-3-[2-oxo-2-(3-phenyl-1-piperazinyl)ethyl]-1H-indole

理论计算性质

JChem

• Acid pKa: 16.964771
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.1176763
• LogD (pH = 7.4): 3.6081297
• Log P: 3.8248816
• 摩尔折射率: 110.338 cm^3
• 极化性: 43.532238 Å^3
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.86
• LOG S: -5.13
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 3