2-{1-cyclopentyl-4-[(4-methoxy-2,5-dimethylphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 476738
• 分子式: C21H34N2O2
• 平均质量: 346.50686
• 单一同位素质量: 346.26202834
• SMILES: N1(C(CN(Cc2cc(c(cc2C)OC)C)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1cc(C)c(cc1C)OC
• InChI: InChI=1S/C21H34N2O2/c1-16-13-21(25-3)17(2)12-18(16)14-22-9-10-23(19-6-4-5-7-19)20(15-22)8-11-24/h12-13,19-20,24H,4-11,14-15H2,1-3H3
• InChIKey: IYEWVCZQNZHFPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-cyclopentyl-4-[(4-methoxy-2,5-dimethylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-cyclopentyl-4-[(4-methoxy-2,5-dimethylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[1-cyclopentyl-4-(4-methoxy-2,5-dimethylbenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.08554057
• LogD (pH = 7.4): 1.5110394
• Log P: 3.4152603
• 摩尔折射率: 104.4375 cm^3
• 极化性: 40.69759 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: 4.24
• LOG S: -2.35
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5