methyl 4-[4-(1H-indole-6-carbonyl)piperazin-1-yl]benzoate

• ChemBase编号: 858365
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: C(=O)(N1CCN(c2ccc(C(=O)OC)cc2)CC1)c1cc2[nH]ccc2cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C21H21N3O3/c1-27-21(26)16-4-6-18(7-5-16)23-10-12-24(13-11-23)20(25)17-3-2-15-8-9-22-19(15)14-17/h2-9,14,22H,10-13H2,1H3
• InChIKey: FLUMXSXIZBNBAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[4-(1H-indole-6-carbonyl)piperazin-1-yl]benzoate
• IUPAC传统名: methyl 4-[4-(1H-indole-6-carbonyl)piperazin-1-yl]benzoate
• 别名: methyl 4-[4-(1H-indol-6-ylcarbonyl)-1-piperazinyl]benzoate

理论计算性质

JChem

• Acid pKa: 15.055143
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1116843
• LogD (pH = 7.4): 3.1117165
• Log P: 3.111717
• 摩尔折射率: 104.5902 cm^3
• 极化性: 40.154144 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: 1.85
• LOG S: -3.43
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 4