2-{4-[(2-chloro-3,4-dimethoxyphenyl)methyl]-1-cyclopentylpiperazin-2-yl}ethan-1-ol

• ChemBase编号: 672878
• 分子式: C20H31ClN2O3
• 平均质量: 382.92474
• 单一同位素质量: 382.20232054
• SMILES: N1(C(CN(Cc2c(c(c(cc2)OC)OC)Cl)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1ccc(c(c1Cl)OC)OC
• InChI: InChI=1S/C20H31ClN2O3/c1-25-18-8-7-15(19(21)20(18)26-2)13-22-10-11-23(16-5-3-4-6-16)17(14-22)9-12-24/h7-8,16-17,24H,3-6,9-14H2,1-2H3
• InChIKey: ABUPFJXFQVPBJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.41977122
• LogD (pH = 7.4): 1.1165338
• Log P: 2.834791
• 摩尔折射率: 105.6231 cm^3
• 极化性: 41.57048 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.59
• LOG S: -1.74
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 5