4-[(2-ethoxyphenyl)methyl]-3-(2-oxo-2-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}ethyl)piperazin-2-one

• ChemBase编号: 510972
• 分子式: C26H30N4O3
• 平均质量: 446.5414
• 单一同位素质量: 446.23179084
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)CC1N(Cc3c(OCC)cccc3)CCNC1=O)C2
• Canonical SMILES: CCOc1ccccc1CN1CCNC(=O)C1CC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C26H30N4O3/c1-2-33-24-10-6-3-7-18(24)16-29-14-12-27-26(32)23(29)15-25(31)30-13-11-20-19-8-4-5-9-21(19)28-22(20)17-30/h3-10,23,28H,2,11-17H2,1H3,(H,27,32)
• InChIKey: ASRIQQBMNFRYNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-ethoxyphenyl)methyl]-3-(2-oxo-2-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}ethyl)piperazin-2-one
• IUPAC传统名: 4-[(2-ethoxyphenyl)methyl]-3-(2-oxo-2-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}ethyl)piperazin-2-one
• 别名: 4-(2-ethoxybenzyl)-3-[2-oxo-2-(1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl)ethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.081478
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5431703
• LogD (pH = 7.4): 2.1691887
• Log P: 2.1874576
• 摩尔折射率: 127.6781 cm^3
• 极化性: 50.382633 Å^3
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.26
• LOG S: -2.59
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 4