[1-(5-methyl-1,3-diphenyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]methanol

• ChemBase编号: 777238
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c1(c(n(nc1c1ccccc1)c1ccccc1)C)C(=O)N1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)C(=O)c1c(nn(c1C)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H25N3O2/c1-17-21(23(28)25-14-8-9-18(15-25)16-27)22(19-10-4-2-5-11-19)24-26(17)20-12-6-3-7-13-20/h2-7,10-13,18,27H,8-9,14-16H2,1H3
• InChIKey: OMVLMGRVGMSRDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(5-methyl-1,3-diphenyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]methanol
• IUPAC传统名: [1-(5-methyl-1,3-diphenylpyrazole-4-carbonyl)piperidin-3-yl]methanol
• 别名: {1-[(5-methyl-1,3-diphenyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.430613
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.409884
• LogD (pH = 7.4): 3.4099104
• Log P: 3.409911
• 摩尔折射率: 111.6489 cm^3
• 极化性: 43.932243 Å^3
• 极化表面积: 58.36 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: 4
• 质子供体: 1
• Log P: 3.27
• LOG S: -5.97
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4