4-(2-chlorophenoxy)-1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidine

• ChemBase编号: 338574
• 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(Oc2c(Cl)cccc2)CC1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCC(CC1)Oc1ccccc1Cl)C)C
• InChI: InChI=1S/C20H26ClN3O2/c1-14(2)12-15-13-18(23(3)22-15)20(25)24-10-8-16(9-11-24)26-19-7-5-4-6-17(19)21/h4-7,13-14,16H,8-12H2,1-3H3
• InChIKey: RGSCDXLFUANKNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4387643
• LogD (pH = 7.4): 3.438848
• Log P: 3.438849
• 摩尔折射率: 114.8677 cm^3
• 极化性: 39.67156 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.79
• LOG S: -4.32
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5