5-chloro-3-methyl-2-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)-1H-indole

• ChemBase编号: 848321
• 分子式: C21H25ClN4
• 平均质量: 368.903
• 单一同位素质量: 368.1767745
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)CN1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: Clc1ccc2c(c1)c(C)c([nH]2)CN1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C21H25ClN4/c1-15-4-3-7-23-20(15)13-25-8-10-26(11-9-25)14-21-16(2)18-12-17(22)5-6-19(18)24-21/h3-7,12,24H,8-11,13-14H2,1-2H3
• InChIKey: ANNPZNRBXKJMOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-3-methyl-2-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)-1H-indole
• IUPAC传统名: 5-chloro-3-methyl-2-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)-1H-indole
• 别名: 5-chloro-3-methyl-2-({4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}methyl)-1H-indole

理论计算性质

JChem

• Acid pKa: 16.65206
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8071383
• LogD (pH = 7.4): 3.5354288
• Log P: 3.9996853
• 摩尔折射率: 108.4355 cm^3
• 极化性: 43.02215 Å^3
• 极化表面积: 35.16 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: 2.59
• LOG S: -1.79
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4