4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]-1-(3-methylbenzoyl)piperidine

• ChemBase编号: 437483
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)c2cc(ccc2)C)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)c1cccc(c1)C
• InChI: InChI=1S/C23H25N3O2/c1-16-5-3-7-19(13-16)23(27)26-11-9-17(10-12-26)22-21(15-24-25-22)18-6-4-8-20(14-18)28-2/h3-8,13-15,17H,9-12H2,1-2H3,(H,24,25)
• InChIKey: FRQVBMRSJMELFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]-1-(3-methylbenzoyl)piperidine
• IUPAC传统名: 4-[4-(3-methoxyphenyl)-2H-pyrazol-3-yl]-1-(3-methylbenzoyl)piperidine
• 别名: 4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]-1-(3-methylbenzoyl)piperidine

理论计算性质

JChem

• Acid pKa: 14.060724
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6915684
• LogD (pH = 7.4): 3.6916335
• Log P: 3.6916344
• 摩尔折射率: 111.9979 cm^3
• 极化性: 43.290913 Å^3
• 极化表面积: 58.22 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: 1
• Log P: 3.26
• LOG S: -4.72
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4