2-{4-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]piperazin-1-yl}-N-ethylacetamide

• ChemBase编号: 427560
• 分子式: C18H25ClN4O
• 平均质量: 348.8703
• 单一同位素质量: 348.17168912
• SMILES: c1([nH]c2c(c1C)cccc2Cl)CN1CCN(CC(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)Cc1[nH]c2c(c1C)cccc2Cl
• InChI: InChI=1S/C18H25ClN4O/c1-3-20-17(24)12-23-9-7-22(8-10-23)11-16-13(2)14-5-4-6-15(19)18(14)21-16/h4-6,21H,3,7-12H2,1-2H3,(H,20,24)
• InChIKey: LKTYGEJRUIOKMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]piperazin-1-yl}-N-ethylacetamide
• IUPAC传统名: 2-{4-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]piperazin-1-yl}-N-ethylacetamide
• 别名: 2-{4-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-1-piperazinyl}-N-ethylacetamide

理论计算性质

JChem

• Acid pKa: 15.451678
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6500222
• LogD (pH = 7.4): 2.0069032
• Log P: 2.149516
• 摩尔折射率: 99.0129 cm^3
• 极化性: 39.282932 Å^3
• 极化表面积: 51.37 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: 3
• 质子供体: 2
• Log P: 2.66
• LOG S: -4.01
• 极化表面积: 51.37 Å^2
• 可自由旋转的化学键: 5