2-methyl-4-(4-{[4-(4-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl}phenyl)butan-2-ol

• ChemBase编号: 691600
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: c1(n[nH]cc1C)C1CCN(Cc2ccc(CCC(O)(C)C)cc2)CC1
• Canonical SMILES: Cc1c[nH]nc1C1CCN(CC1)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C21H31N3O/c1-16-14-22-23-20(16)19-9-12-24(13-10-19)15-18-6-4-17(5-7-18)8-11-21(2,3)25/h4-7,14,19,25H,8-13,15H2,1-3H3,(H,22,23)
• InChIKey: GCZINEHPFYQDSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-{[4-(4-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl}phenyl)butan-2-ol
• IUPAC传统名: 2-methyl-4-(4-{[4-(4-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl}phenyl)butan-2-ol
• 别名: 2-methyl-4-(4-{[4-(4-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl}phenyl)butan-2-ol

理论计算性质

JChem

• Acid pKa: 15.343694
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6682698
• LogD (pH = 7.4): 2.319482
• Log P: 3.7963521
• 摩尔折射率: 104.9459 cm^3
• 极化性: 40.02244 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.75
• LOG S: -3.03
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 6