2-{4-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-1-cyclopentylpiperazin-2-yl}ethan-1-ol

• ChemBase编号: 589957
• 分子式: C21H30ClN3O
• 平均质量: 375.9354
• 单一同位素质量: 375.20774028
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)CN1CC(N(CC1)C1CCCC1)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1[nH]c2c(c1C)cc(cc2)Cl
• InChI: InChI=1S/C21H30ClN3O/c1-15-19-12-16(22)6-7-20(19)23-21(15)14-24-9-10-25(17-4-2-3-5-17)18(13-24)8-11-26/h6-7,12,17-18,23,26H,2-5,8-11,13-14H2,1H3
• InChIKey: SUGFSIWCWZFOTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-1-cyclopentylpiperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-1-cyclopentylpiperazin-2-yl}ethanol
• 别名: 2-{4-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-1-cyclopentyl-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.847632
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.3815926
• LogD (pH = 7.4): 1.8555621
• Log P: 3.682318
• 摩尔折射率: 108.7019 cm^3
• 极化性: 43.484016 Å^3
• 极化表面积: 42.5 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: 4.7
• LOG S: -3.32
• 极化表面积: 42.5 Å^2
• 可自由旋转的化学键: 5