1-{[3,5-dimethyl-2-(1H-pyrazol-1-yl)phenyl]methyl}-4-(pyridin-3-yl)piperidin-4-ol

• ChemBase编号: 566596
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(c(n2nccc2)c(cc(c1)C)C)CN1CCC(c2cnccc2)(CC1)O
• Canonical SMILES: Cc1cc(CN2CCC(CC2)(O)c2cccnc2)c(c(c1)C)n1cccn1
• InChI: InChI=1S/C22H26N4O/c1-17-13-18(2)21(26-10-4-9-24-26)19(14-17)16-25-11-6-22(27,7-12-25)20-5-3-8-23-15-20/h3-5,8-10,13-15,27H,6-7,11-12,16H2,1-2H3
• InChIKey: ZURWTUDVNOAGGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3,5-dimethyl-2-(1H-pyrazol-1-yl)phenyl]methyl}-4-(pyridin-3-yl)piperidin-4-ol
• IUPAC传统名: 1-{[3,5-dimethyl-2-(pyrazol-1-yl)phenyl]methyl}-4-(pyridin-3-yl)piperidin-4-ol
• 别名: 1-[3,5-dimethyl-2-(1H-pyrazol-1-yl)benzyl]-4-pyridin-3-ylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.787238
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3210281
• LogD (pH = 7.4): 1.3876628
• Log P: 2.7759328
• 摩尔折射率: 109.1144 cm^3
• 极化性: 42.108246 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