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

• ChemBase编号: 672274
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CC(c2cc(ccc2)C)CCC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCCC(C1)c1cccc(c1)C)C
• InChI: InChI=1S/C20H27N3O/c1-4-7-18-13-19(22(3)21-18)20(24)23-11-6-10-17(14-23)16-9-5-8-15(2)12-16/h5,8-9,12-13,17H,4,6-7,10-11,14H2,1-3H3
• InChIKey: SXZNBOZBJUYLTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-3-(3-methylphenyl)piperidine
• IUPAC传统名: 1-(2-methyl-5-propylpyrazole-3-carbonyl)-3-(3-methylphenyl)piperidine
• 别名: 3-(3-methylphenyl)-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): 3.758049
• LogD (pH = 7.4): 3.7581372
• Log P: 3.7581384
• 摩尔折射率: 109.2799 cm^3
• 极化性: 37.01919 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: 2.73
• LOG S: -3.9
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4