2-methyl-4-[4-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)phenyl]butan-2-ol

• ChemBase编号: 580293
• 分子式: C23H33N3O
• 平均质量: 367.52762
• 单一同位素质量: 367.26236269
• SMILES: N1(Cc2ncccc2C)CCN(Cc2ccc(CCC(O)(C)C)cc2)CC1
• Canonical SMILES: Cc1cccnc1CN1CCN(CC1)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C23H33N3O/c1-19-5-4-12-24-22(19)18-26-15-13-25(14-16-26)17-21-8-6-20(7-9-21)10-11-23(2,3)27/h4-9,12,27H,10-11,13-18H2,1-3H3
• InChIKey: VGAQLQYIKVAWJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[4-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)phenyl]butan-2-ol
• IUPAC传统名: 2-methyl-4-[4-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)phenyl]butan-2-ol
• 别名: 2-methyl-4-[4-({4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}methyl)phenyl]-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0831277
• LogD (pH = 7.4): 2.869866
• Log P: 3.5264878
• 摩尔折射率: 112.8544 cm^3
• 极化性: 43.945427 Å^3
• 极化表面积: 39.6 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: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -1.09
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 7