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

• ChemBase编号: 395979
• 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(Cc3cc(c(cc3)OC)C)CCNC1=O)C2
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C26H30N4O3/c1-17-13-18(7-8-24(17)33-2)15-29-12-10-27-26(32)23(29)14-25(31)30-11-9-20-19-5-3-4-6-21(19)28-22(20)16-30/h3-8,13,23,28H,9-12,14-16H2,1-2H3,(H,27,32)
• InChIKey: OJJKIZVGPNACIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methoxy-3-methylphenyl)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-[(4-methoxy-3-methylphenyl)methyl]-3-(2-oxo-2-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}ethyl)piperazin-2-one
• 别名: 4-(4-methoxy-3-methylbenzyl)-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: 13.99641
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4375843
• LogD (pH = 7.4): 2.306991
• Log P: 2.3440711
• 摩尔折射率: 127.9707 cm^3
• 极化性: 50.30534 Å^3
• 极化表面积: 77.67 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: 4
• 质子供体: 2
• Log P: 3.23
• LOG S: -3.18
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 4