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

• ChemBase编号: 738189
• 分子式: C19H24ClN3O
• 平均质量: 345.86636
• 单一同位素质量: 345.16079008
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CC(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCCC(C1)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C19H24ClN3O/c1-3-5-17-12-18(22(2)21-17)19(24)23-11-4-6-15(13-23)14-7-9-16(20)10-8-14/h7-10,12,15H,3-6,11,13H2,1-2H3
• InChIKey: XGSMSMJNMKLPKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8486724
• LogD (pH = 7.4): 3.8487606
• Log P: 3.8487618
• 摩尔折射率: 109.0435 cm^3
• 极化性: 37.118015 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.16
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4