1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 464753
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)Cc1c[nH]nc1c1cc(C)ccc1C
• InChI: InChI=1S/C23H28N4O/c1-16-4-6-18(3)20(12-16)22-19(14-25-26-22)15-27-10-8-23(28,9-11-27)21-7-5-17(2)13-24-21/h4-7,12-14,28H,8-11,15H2,1-3H3,(H,25,26)
• InChIKey: KVJAIOUCDKWMLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.365132
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1300434
• LogD (pH = 7.4): 2.9041617
• Log P: 3.9266458
• 摩尔折射率: 113.8735 cm^3
• 极化性: 44.57436 Å^3
• 极化表面积: 65.04 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: 2
• Log P: 2.13
• LOG S: -2.76
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 4