1-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-(pyridin-3-yl)piperidin-4-ol

• ChemBase编号: 371001
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n1(ncc(c1)CN1CCC(c2cnccc2)(CC1)O)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1ncc(c1)CN1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C21H24N4O/c1-17-4-2-6-20(12-17)25-16-18(13-23-25)15-24-10-7-21(26,8-11-24)19-5-3-9-22-14-19/h2-6,9,12-14,16,26H,7-8,10-11,15H2,1H3
• InChIKey: ZYGBIMAVCHBWCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.7872305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.02124223
• LogD (pH = 7.4): 1.728384
• Log P: 2.2625115
• 摩尔折射率: 104.0732 cm^3
• 极化性: 40.34344 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: 1.1
• LOG S: -1.67
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 4