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

• ChemBase编号: 726242
• 分子式: C19H24ClN3O2
• 平均质量: 361.86576
• 单一同位素质量: 361.1557047
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CCC(CC1)Oc1ccc(Cl)cc1
• Canonical SMILES: CCCc1cc(n(n1)C)C(=O)N1CCC(CC1)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C19H24ClN3O2/c1-3-4-15-13-18(22(2)21-15)19(24)23-11-9-17(10-12-23)25-16-7-5-14(20)6-8-16/h5-8,13,17H,3-4,9-12H2,1-2H3
• InChIKey: LXJDTDLFUKPANQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenoxy)-1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperidine
• IUPAC传统名: 4-(4-chlorophenoxy)-1-(2-methyl-5-propylpyrazole-3-carbonyl)piperidine
• 别名: 4-(4-chlorophenoxy)-1-[(1-methyl-3-propyl-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): 3.1517406
• LogD (pH = 7.4): 3.1518288
• Log P: 3.15183
• 摩尔折射率: 110.3191 cm^3
• 极化性: 37.808617 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: 2.58
• LOG S: -4.04
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5