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

• ChemBase编号: 342550
• 分子式: C25H30FN3O2
• 平均质量: 423.5230032
• 单一同位素质量: 423.23220544
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CC(Cc2c(F)cccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1c(C)n(n(c1=O)c1ccccc1)C)Cc1ccccc1F
• InChI: InChI=1S/C25H30FN3O2/c1-19-22(24(31)29(27(19)2)21-10-4-3-5-11-21)16-28-14-8-13-25(17-28,18-30)15-20-9-6-7-12-23(20)26/h3-7,9-12,30H,8,13-18H2,1-2H3
• InChIKey: HPPARZKBZXTMNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.060294
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2549744
• LogD (pH = 7.4): 2.0159268
• Log P: 3.0761409
• 摩尔折射率: 121.9742 cm^3
• 极化性: 46.214005 Å^3
• 极化表面积: 47.02 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: 3
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.56
• 极化表面积: 50.4 Å^2
• 可自由旋转的化学键: 6