4-(4-chlorophenyl)-1-(5-cyclopropyl-3-methyl-1H-pyrazole-4-carbonyl)piperidin-4-ol

• ChemBase编号: 760568
• 分子式: C19H22ClN3O2
• 平均质量: 359.84988
• 单一同位素质量: 359.14005464
• SMILES: c1(c([nH]nc1C)C1CC1)C(=O)N1CCC(CC1)(c1ccc(cc1)Cl)O
• Canonical SMILES: Clc1ccc(cc1)C1(O)CCN(CC1)C(=O)c1c(C)n[nH]c1C1CC1
• InChI: InChI=1S/C19H22ClN3O2/c1-12-16(17(22-21-12)13-2-3-13)18(24)23-10-8-19(25,9-11-23)14-4-6-15(20)7-5-14/h4-7,13,25H,2-3,8-11H2,1H3,(H,21,22)
• InChIKey: MSOIOGOJYYHMPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.85842
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8999707
• LogD (pH = 7.4): 1.9004481
• Log P: 1.9004692
• 摩尔折射率: 98.5831 cm^3
• 极化性: 37.03224 Å^3
• 极化表面积: 69.22 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: 3
• 质子供体: 2
• Log P: 2.4
• LOG S: -3.87
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3