1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 499446
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(C(=O)N2CCC(c3ncc(cc3)C)(CC2)O)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C21H28N4O2/c1-15-7-8-18(22-13-15)21(27)9-11-25(12-10-21)20(26)17-14-23-24-19(17)16-5-3-2-4-6-16/h7-8,13-14,16,27H,2-6,9-12H2,1H3,(H,23,24)
• InChIKey: HGJHOFZMYAJEAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-4-(5-methyl-2-pyridinyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 11.197921
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3494947
• LogD (pH = 7.4): 2.4663923
• Log P: 2.4681954
• 摩尔折射率: 105.1497 cm^3
• 极化性: 39.776245 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.78
• LOG S: -3.41
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 3