2-(3-{[3-(2-hydroxyethyl)-4-(3-methylbutyl)piperazin-1-yl]methyl}-1H-indol-1-yl)acetamide

• ChemBase编号: 519631
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: n1(cc(c2c1cccc2)CN1CC(N(CC1)CCC(C)C)CCO)CC(=O)N
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)Cc1cn(c2c1cccc2)CC(=O)N
• InChI: InChI=1S/C22H34N4O2/c1-17(2)7-9-25-11-10-24(15-19(25)8-12-27)13-18-14-26(16-22(23)28)21-6-4-3-5-20(18)21/h3-6,14,17,19,27H,7-13,15-16H2,1-2H3,(H2,23,28)
• InChIKey: JBGRPYBKXOBVHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[3-(2-hydroxyethyl)-4-(3-methylbutyl)piperazin-1-yl]methyl}-1H-indol-1-yl)acetamide
• IUPAC传统名: 2-(3-{[3-(2-hydroxyethyl)-4-(3-methylbutyl)piperazin-1-yl]methyl}indol-1-yl)acetamide
• 别名: 2-(3-{[3-(2-hydroxyethyl)-4-(3-methylbutyl)-1-piperazinyl]methyl}-1H-indol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.727913
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5478927
• LogD (pH = 7.4): -0.14359242
• Log P: 1.7957839
• 摩尔折射率: 113.7909 cm^3
• 极化性: 45.48197 Å^3
• 极化表面积: 74.73 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.18
• LOG S: -1.2
• 极化表面积: 74.73 Å^2
• 可自由旋转的化学键: 8