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

• ChemBase编号: 667470
• 分子式: C19H24ClN3O2
• 平均质量: 361.86576
• 单一同位素质量: 361.1557047
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CCC(Oc2c(Cl)cccc2)CC1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)N1CCC(CC1)Oc1ccccc1Cl
• InChI: InChI=1S/C19H24ClN3O2/c1-13(2)16-12-17(22(3)21-16)19(24)23-10-8-14(9-11-23)25-18-7-5-4-6-15(18)20/h4-7,12-14H,8-11H2,1-3H3
• InChIKey: VIWUFUIUSKYYIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-chlorophenoxy)-1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidine
• IUPAC传统名: 4-(2-chlorophenoxy)-1-(5-isopropyl-2-methylpyrazole-3-carbonyl)piperidine
• 别名: 4-(2-chlorophenoxy)-1-[(3-isopropyl-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): 3.2501736
• LogD (pH = 7.4): 3.2502468
• Log P: 3.2502477
• 摩尔折射率: 110.2926 cm^3
• 极化性: 37.83454 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 2.26
• LOG S: -3.77
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4