2-{1-cyclopentyl-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 758891
• 分子式: C21H34N2O2
• 平均质量: 346.50686
• 单一同位素质量: 346.26202834
• SMILES: N1(C(CN(Cc2c(c(c(cc2)OC)C)C)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1ccc(c(c1C)C)OC
• InChI: InChI=1S/C21H34N2O2/c1-16-17(2)21(25-3)9-8-18(16)14-22-11-12-23(19-6-4-5-7-19)20(15-22)10-13-24/h8-9,19-20,24H,4-7,10-15H2,1-3H3
• InChIKey: YSCOMDWJVGMPPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-cyclopentyl-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-cyclopentyl-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[1-cyclopentyl-4-(4-methoxy-2,3-dimethylbenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.921745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.08511523
• LogD (pH = 7.4): 1.5098354
• Log P: 3.4152603
• 摩尔折射率: 104.4375 cm^3
• 极化性: 40.697834 Å^3
• 极化表面积: 35.94 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 4.19
• LOG S: -2.12
• 极化表面积: 35.94 Å^2