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

• ChemBase编号: 365167
• 分子式: C20H24ClN3O2
• 平均质量: 373.87646
• 单一同位素质量: 373.1557047
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CC(C(=O)c2ccc(cc2)Cl)CCC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCCC(C1)C(=O)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C20H24ClN3O2/c1-3-5-17-12-18(23(2)22-17)20(26)24-11-4-6-15(13-24)19(25)14-7-9-16(21)10-8-14/h7-10,12,15H,3-6,11,13H2,1-2H3
• InChIKey: VJNSPRURHIAAAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorobenzoyl)-1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperidine
• IUPAC传统名: 3-(4-chlorobenzoyl)-1-(2-methyl-5-propylpyrazole-3-carbonyl)piperidine
• 别名: (4-chlorophenyl){1-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.346384
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4827867
• LogD (pH = 7.4): 3.4828749
• Log P: 3.4828758
• 摩尔折射率: 114.3799 cm^3
• 极化性: 39.035038 Å^3
• 极化表面积: 55.2 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: 4
• 质子供体: 0
• Log P: 3.7
• LOG S: -5.52
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3