4-(4-chlorophenyl)-1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidin-4-ol

• ChemBase编号: 609355
• 分子式: C20H26ClN3O2
• 平均质量: 375.89234
• 单一同位素质量: 375.17135477
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CCC(CC1)(c1ccc(cc1)Cl)O
• Canonical SMILES: CC(Cc1cc(n(n1)C)C(=O)N1CCC(CC1)(O)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C20H26ClN3O2/c1-14(2)12-17-13-18(23(3)22-17)19(25)24-10-8-20(26,9-11-24)15-4-6-16(21)7-5-15/h4-7,13-14,26H,8-12H2,1-3H3
• InChIKey: KVOXMGCJAJLZPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.963122
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7528546
• LogD (pH = 7.4): 2.752938
• Log P: 2.7529392
• 摩尔折射率: 115.11 cm^3
• 极化性: 39.588528 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.64
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4