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

• ChemBase编号: 378743
• 分子式: C27H39N3O
• 平均质量: 421.61806
• 单一同位素质量: 421.30931288
• SMILES: N1(CC(N(CC1)CCc1ccccc1)CCO)C1CCN(c2c(c(ccc2)C)C)CC1
• Canonical SMILES: OCCC1CN(CCN1CCc1ccccc1)C1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C27H39N3O/c1-22-7-6-10-27(23(22)2)29-16-12-25(13-17-29)30-19-18-28(26(21-30)14-20-31)15-11-24-8-4-3-5-9-24/h3-10,25-26,31H,11-21H2,1-2H3
• InChIKey: CFXRXIHOJFAIEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 1.1251308
• LogD (pH = 7.4): 2.7687678
• Log P: 4.424817
• 摩尔折射率: 132.2657 cm^3
• 极化性: 50.72192 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.921761
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 4.03
• LOG S: -4.65
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1