1-[1-(4-ethylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-(4-ethylpiperazin-1-yl)ethan-1-one

• ChemBase编号: 462039
• 分子式: C27H34N4O
• 平均质量: 430.58506
• 单一同位素质量: 430.27326173
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(cc1)CC)C(=O)CN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC(=O)N1CCc2c(C1c1ccc(cc1)CC)[nH]c1c2cccc1
• InChI: InChI=1S/C27H34N4O/c1-3-20-9-11-21(12-10-20)27-26-23(22-7-5-6-8-24(22)28-26)13-14-31(27)25(32)19-30-17-15-29(4-2)16-18-30/h5-12,27-28H,3-4,13-19H2,1-2H3
• InChIKey: BGFKNALBIOFMDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-ethylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-(4-ethylpiperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-[1-(4-ethylphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
• 别名: 1-(4-ethylphenyl)-2-[(4-ethyl-1-piperazinyl)acetyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.180295
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.670243
• LogD (pH = 7.4): 3.4198587
• Log P: 4.0378447
• 摩尔折射率: 131.2982 cm^3
• 极化性: 51.855843 Å^3
• 极化表面积: 42.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.67
• LOG S: -4.12
• 极化表面积: 42.58 Å^2
• 可自由旋转的化学键: 3