4-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 672389
• 分子式: C27H33N3O3
• 平均质量: 447.56922
• 单一同位素质量: 447.25219193
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CC(C(=O)c2cc(c(c(c2)C)OC)C)CCC1
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)Cc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C27H33N3O3/c1-18-14-22(15-19(2)26(18)33-5)25(31)21-10-9-13-29(16-21)17-24-20(3)28(4)30(27(24)32)23-11-7-6-8-12-23/h6-8,11-12,14-15,21H,9-10,13,16-17H2,1-5H3
• InChIKey: HCNYAQRZYHCMDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 4-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}-1,5-dimethyl-2-phenylpyrazol-3-one
• 别名: 4-{[3-(4-methoxy-3,5-dimethylbenzoyl)-1-piperidinyl]methyl}-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• Acid pKa: 16.731771
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2499611
• LogD (pH = 7.4): 3.0240774
• Log P: 3.8949263
• 摩尔折射率: 132.866 cm^3
• 极化性: 50.279716 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 3.36
• LOG S: -4.38
• 极化表面积: 56.47 Å^2
• 可自由旋转的化学键: 5