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

• ChemBase编号: 586864
• 分子式: C21H34N2O2
• 平均质量: 346.50686
• 单一同位素质量: 346.26202834
• SMILES: N1(Cc2c(c(c(cc2)OC)C)C)C(CN(CC1)C1CCCC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)C1CCCC1
• InChI: InChI=1S/C21H34N2O2/c1-16-17(2)21(25-3)9-8-18(16)14-22-11-12-23(15-20(22)10-13-24)19-6-4-5-7-19/h8-9,19-20,24H,4-7,10-15H2,1-3H3
• InChIKey: HMEKYUWZEMWWRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.13137172
• LogD (pH = 7.4): 1.6334211
• Log P: 3.4152603
• 摩尔折射率: 104.4375 cm^3
• 极化性: 40.69783 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.13
• LOG S: -2.03
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5