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

• ChemBase编号: 689988
• 分子式: C23H27FN4O
• 平均质量: 394.4850832
• 单一同位素质量: 394.21688972
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CC(Nc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)NC1CCCN(C1)Cc1c(=O)n(n(c1C)C)c1ccccc1
• InChI: InChI=1S/C23H27FN4O/c1-17-22(23(29)28(26(17)2)21-11-4-3-5-12-21)16-27-13-7-10-20(15-27)25-19-9-6-8-18(24)14-19/h3-6,8-9,11-12,14,20,25H,7,10,13,15-16H2,1-2H3
• InChIKey: CUUDTGYJVQWHMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.984604
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.046154678
• LogD (pH = 7.4): 1.6794586
• Log P: 2.9252632
• 摩尔折射率: 115.9858 cm^3
• 极化性: 43.12713 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.82
• 极化表面积: 42.2 Å^2
• 可自由旋转的化学键: 5