4-(2-chlorophenoxy)-1-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)piperidine

• ChemBase编号: 737188
• 分子式: C18H22ClN3O2
• 平均质量: 347.83918
• 单一同位素质量: 347.14005464
• SMILES: c1(nn(c(c1)C)CC)C(=O)N1CCC(Oc2c(Cl)cccc2)CC1
• Canonical SMILES: CCn1nc(cc1C)C(=O)N1CCC(CC1)Oc1ccccc1Cl
• InChI: InChI=1S/C18H22ClN3O2/c1-3-22-13(2)12-16(20-22)18(23)21-10-8-14(9-11-21)24-17-7-5-4-6-15(17)19/h4-7,12,14H,3,8-11H2,1-2H3
• InChIKey: GXPWFAAPCFXDLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8975701
• LogD (pH = 7.4): 2.8975737
• Log P: 2.8975737
• 摩尔折射率: 106.1485 cm^3
• 极化性: 36.00296 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: 1.91
• LOG S: -3.37
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4