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

• ChemBase编号: 455860
• 分子式: C23H33N3O
• 平均质量: 367.52762
• 单一同位素质量: 367.26236269
• SMILES: N1(Cc2ccc(CCC(O)(C)C)cc2)CCN(CCc2ccncc2)CC1
• Canonical SMILES: CC(CCc1ccc(cc1)CN1CCN(CC1)CCc1ccncc1)(O)C
• InChI: InChI=1S/C23H33N3O/c1-23(2,27)11-7-20-3-5-22(6-4-20)19-26-17-15-25(16-18-26)14-10-21-8-12-24-13-9-21/h3-6,8-9,12-13,27H,7,10-11,14-19H2,1-2H3
• InChIKey: WHDSHHMNIACOCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[4-({4-[2-(pyridin-4-yl)ethyl]piperazin-1-yl}methyl)phenyl]butan-2-ol
• IUPAC传统名: 2-methyl-4-[4-({4-[2-(pyridin-4-yl)ethyl]piperazin-1-yl}methyl)phenyl]butan-2-ol
• 别名: 2-methyl-4-[4-({4-[2-(4-pyridinyl)ethyl]-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): 0.23050494
• LogD (pH = 7.4): 2.1986568
• Log P: 3.2202559
• 摩尔折射率: 113.0904 cm^3
• 极化性: 43.94584 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -1.06
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 8