1-{3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-4-phenylbutan-1-one

• ChemBase编号: 683963
• 分子式: C25H29N3O
• 平均质量: 387.51726
• 单一同位素质量: 387.23106256
• SMILES: c1(c(C2CN(C(=O)CCCc3ccccc3)CCC2)[nH]nc1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]ncc1c1ccccc1C)CCCc1ccccc1
• InChI: InChI=1S/C25H29N3O/c1-19-9-5-6-14-22(19)23-17-26-27-25(23)21-13-8-16-28(18-21)24(29)15-7-12-20-10-3-2-4-11-20/h2-6,9-11,14,17,21H,7-8,12-13,15-16,18H2,1H3,(H,26,27)
• InChIKey: HKHPPOKJJFZQAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-4-phenylbutan-1-one
• IUPAC传统名: 1-{3-[4-(2-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-4-phenylbutan-1-one
• 别名: 3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]-1-(4-phenylbutanoyl)piperidine

理论计算性质

JChem

• Acid pKa: 14.298158
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.7600994
• LogD (pH = 7.4): 4.7601643
• Log P: 4.760165
• 摩尔折射率: 118.6893 cm^3
• 极化性: 46.563637 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.67
• LOG S: -6.71
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6