2-{1-methyl-4-[1-(4-methylphenyl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 499907
• 分子式: C19H31N3O
• 平均质量: 317.46894
• 单一同位素质量: 317.24671263
• SMILES: N1(CC(N(CC1)C)CCO)C1CCN(c2ccc(cc2)C)CC1
• Canonical SMILES: OCCC1CN(CCN1C)C1CCN(CC1)c1ccc(cc1)C
• InChI: InChI=1S/C19H31N3O/c1-16-3-5-17(6-4-16)21-10-7-18(8-11-21)22-13-12-20(2)19(15-22)9-14-23/h3-6,18-19,23H,7-15H2,1-2H3
• InChIKey: GBIPULBTABSEIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-methyl-4-[1-(4-methylphenyl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-methyl-4-[1-(4-methylphenyl)piperidin-4-yl]piperazin-2-yl}ethanol
• 别名: 2-{1-methyl-4-[1-(4-methylphenyl)-4-piperidinyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921778
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3453609
• LogD (pH = 7.4): 0.30802694
• Log P: 1.8982615
• 摩尔折射率: 97.8569 cm^3
• 极化性: 37.562588 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.12
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 4