2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 666560
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: N1(Cc2c(c(c(cc2)OC)C)C)C(CN(Cc2nc(ccc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)Cc1cccc(n1)C
• InChI: InChI=1S/C23H33N3O2/c1-17-6-5-7-21(24-17)15-25-11-12-26(22(16-25)10-13-27)14-20-8-9-23(28-4)19(3)18(20)2/h5-9,22,27H,10-16H2,1-4H3
• InChIKey: NJZABGNKNMIMQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(4-methoxy-2,3-dimethylbenzyl)-4-[(6-methyl-2-pyridinyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.17442286
• LogD (pH = 7.4): 1.9959191
• Log P: 2.7802012
• 摩尔折射率: 114.5493 cm^3
• 极化性: 44.519485 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.6
• LOG S: -2.88
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 6