1-(1-methyl-5-phenyl-1H-pyrazole-3-carbonyl)-4-(2-methylphenoxy)piperidine

• ChemBase编号: 792095
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c1(nn(c(c1)c1ccccc1)C)C(=O)N1CCC(Oc2c(C)cccc2)CC1
• Canonical SMILES: O=C(c1nn(c(c1)c1ccccc1)C)N1CCC(CC1)Oc1ccccc1C
• InChI: InChI=1S/C23H25N3O2/c1-17-8-6-7-11-22(17)28-19-12-14-26(15-13-19)23(27)20-16-21(25(2)24-20)18-9-4-3-5-10-18/h3-11,16,19H,12-15H2,1-2H3
• InChIKey: ACBRACYVYZPMGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8178065
• LogD (pH = 7.4): 3.8178077
• Log P: 3.8178077
• 摩尔折射率: 121.5003 cm^3
• 极化性: 43.21557 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 2.74
• LOG S: -4.28
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4