4-(2-methoxyphenyl)-1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidine

• ChemBase编号: 547509
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(C(=O)N2CCC(c3c(OC)cccc3)CC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCC(CC1)c1ccccc1OC
• InChI: InChI=1S/C20H27N3O2/c1-4-11-23-15(2)18(14-21-23)20(24)22-12-9-16(10-13-22)17-7-5-6-8-19(17)25-3/h5-8,14,16H,4,9-13H2,1-3H3
• InChIKey: PABIRJZUSDNQQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.891464
• LogD (pH = 7.4): 2.8915074
• Log P: 2.8915079
• 摩尔折射率: 111.5043 cm^3
• 极化性: 37.77031 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: 2.79
• LOG S: -4.07
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5