2-{1-cyclopentyl-4-[(3,5-dimethylphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 731415
• 分子式: C20H32N2O
• 平均质量: 316.48088
• 单一同位素质量: 316.25146365
• SMILES: N1(C(CN(Cc2cc(cc(c2)C)C)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C20H32N2O/c1-16-11-17(2)13-18(12-16)14-21-8-9-22(19-5-3-4-6-19)20(15-21)7-10-23/h11-13,19-20,23H,3-10,14-15H2,1-2H3
• InChIKey: JVHAQGYVEAIXAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-cyclopentyl-4-[(3,5-dimethylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-cyclopentyl-4-[(3,5-dimethylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[1-cyclopentyl-4-(3,5-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): 0.23364489
• LogD (pH = 7.4): 1.642584
• Log P: 3.5729315
• 摩尔折射率: 97.9743 cm^3
• 极化性: 38.200397 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: 4.37
• LOG S: -1.89
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5