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

• ChemBase编号: 520678
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c1(n(nc(c1)c1ccccc1)C)C(=O)N1CCC(CC1)Oc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)OC1CCN(CC1)C(=O)c1cc(nn1C)c1ccccc1
• InChI: InChI=1S/C23H25N3O2/c1-17-8-10-19(11-9-17)28-20-12-14-26(15-13-20)23(27)22-16-21(24-25(22)2)18-6-4-3-5-7-18/h3-11,16,20H,12-15H2,1-2H3
• InChIKey: SSRHJRZYGKWLKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8177938
• LogD (pH = 7.4): 3.8178074
• Log P: 3.8178077
• 摩尔折射率: 121.5003 cm^3
• 极化性: 43.21856 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