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

• ChemBase编号: 751643
• 分子式: C20H32N2O
• 平均质量: 316.48088
• 单一同位素质量: 316.25146365
• SMILES: N1(C(CN(Cc2cc(c(cc2)C)C)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H32N2O/c1-16-7-8-18(13-17(16)2)14-21-10-11-22(19-5-3-4-6-19)20(15-21)9-12-23/h7-8,13,19-20,23H,3-6,9-12,14-15H2,1-2H3
• InChIKey: JHUVBMGZKUGJPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.23802634
• LogD (pH = 7.4): 1.65419
• Log P: 3.5729315
• 摩尔折射率: 97.9743 cm^3
• 极化性: 38.200264 Å^3
• 极化表面积: 26.71 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: 1
• Log P: 4.32
• LOG S: -1.7
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5