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

• ChemBase编号: 567556
• 分子式: C18H29ClN2O
• 平均质量: 324.88866
• 单一同位素质量: 324.19684124
• SMILES: N1(C(CN(Cc2cc(Cl)ccc2)CC1)CCO)CC(C)(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)(C)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C18H29ClN2O/c1-18(2,3)14-21-9-8-20(13-17(21)7-10-22)12-15-5-4-6-16(19)11-15/h4-6,11,17,22H,7-10,12-14H2,1-3H3
• InChIKey: PGBKYBDFMRGXTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.24774393
• LogD (pH = 7.4): 1.8682789
• Log P: 3.4177356
• 摩尔折射率: 94.4258 cm^3
• 极化性: 37.23271 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 4.66
• LOG S: -1.75
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6