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

• ChemBase编号: 537759
• 分子式: C25H28FN3O3
• 平均质量: 437.5065232
• 单一同位素质量: 437.21146999
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CC(C(=O)c2c(ccc(c2)F)OC)CCC1
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)Cc1c(C)n(n(c1=O)c1ccccc1)C)F
• InChI: InChI=1S/C25H28FN3O3/c1-17-22(25(31)29(27(17)2)20-9-5-4-6-10-20)16-28-13-7-8-18(15-28)24(30)21-14-19(26)11-12-23(21)32-3/h4-6,9-12,14,18H,7-8,13,15-16H2,1-3H3
• InChIKey: CYZYKKXNTYZMBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.763439
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.740749
• LogD (pH = 7.4): 2.4698882
• Log P: 3.0107856
• 摩尔折射率: 123.0 cm^3
• 极化性: 46.410942 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: 2.55
• LOG S: -3.64
• 极化表面积: 56.47 Å^2
• 可自由旋转的化学键: 5