1-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-4-(pyridin-3-yl)piperidin-4-ol

• ChemBase编号: 835746
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: n1(nc(cc1C)C)c1cc(CN2CCC(c3cnccc3)(CC2)O)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)CN1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C22H26N4O/c1-17-13-18(2)26(24-17)21-7-3-5-19(14-21)16-25-11-8-22(27,9-12-25)20-6-4-10-23-15-20/h3-7,10,13-15,27H,8-9,11-12,16H2,1-2H3
• InChIKey: ABGUIDXEKMNHTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-4-(pyridin-3-yl)piperidin-4-ol
• IUPAC传统名: 1-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-4-(pyridin-3-yl)piperidin-4-ol
• 别名: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-4-pyridin-3-ylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.787233
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.79568416
• LogD (pH = 7.4): 0.98435867
• Log P: 2.0800216
• 摩尔折射率: 108.7732 cm^3
• 极化性: 42.105145 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -2.17
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 4