methyl 2-[4-(3,5-dimethyl-1H-indole-2-carbonyl)-2-oxopiperazin-1-yl]acetate

• ChemBase编号: 332759
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N1CC(=O)N(CC(=O)OC)CC1
• Canonical SMILES: COC(=O)CN1CCN(CC1=O)C(=O)c1[nH]c2c(c1C)cc(cc2)C
• InChI: InChI=1S/C18H21N3O4/c1-11-4-5-14-13(8-11)12(2)17(19-14)18(24)21-7-6-20(15(22)9-21)10-16(23)25-3/h4-5,8,19H,6-7,9-10H2,1-3H3
• InChIKey: LDKUFWZODLHPRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[4-(3,5-dimethyl-1H-indole-2-carbonyl)-2-oxopiperazin-1-yl]acetate
• IUPAC传统名: methyl 2-[4-(3,5-dimethyl-1H-indole-2-carbonyl)-2-oxopiperazin-1-yl]acetate
• 别名: methyl {4-[(3,5-dimethyl-1H-indol-2-yl)carbonyl]-2-oxo-1-piperazinyl}acetate

理论计算性质

JChem

• Acid pKa: 13.733438
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.88758934
• LogD (pH = 7.4): 0.8875892
• Log P: 0.8875894
• 摩尔折射率: 92.5611 cm^3
• 极化性: 36.047295 Å^3
• 极化表面积: 82.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.01
• LOG S: -3.4
• 极化表面积: 82.71 Å^2
• 可自由旋转的化学键: 3