4-(3-ethyl-1H-indole-2-carbonyl)-1-(4-methoxyphenyl)piperazin-2-one

• ChemBase编号: 538740
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1([nH]c2c(c1CC)cccc2)C(=O)N1CC(=O)N(CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1=O)C(=O)c1[nH]c2c(c1CC)cccc2
• InChI: InChI=1S/C22H23N3O3/c1-3-17-18-6-4-5-7-19(18)23-21(17)22(27)24-12-13-25(20(26)14-24)15-8-10-16(28-2)11-9-15/h4-11,23H,3,12-14H2,1-2H3
• InChIKey: PBRIZNUCKGTLDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-ethyl-1H-indole-2-carbonyl)-1-(4-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 4-(3-ethyl-1H-indole-2-carbonyl)-1-(4-methoxyphenyl)piperazin-2-one
• 别名: 4-[(3-ethyl-1H-indol-2-yl)carbonyl]-1-(4-methoxyphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.337885
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6951463
• LogD (pH = 7.4): 2.695146
• Log P: 2.6951466
• 摩尔折射率: 107.508 cm^3
• 极化性: 41.919746 Å^3
• 极化表面积: 65.64 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: 3
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.25
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 4