5-[3-(4-phenylbenzoyl)piperidine-1-carbonyl]-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 520954
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: c1(C(=O)N2CC(C(=O)c3ccc(cc3)c3ccccc3)CCC2)cc(=O)[nH][nH]1
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)C1CCCN(C1)C(=O)c1[nH][nH]c(=O)c1
• InChI: InChI=1S/C22H21N3O3/c26-20-13-19(23-24-20)22(28)25-12-4-7-18(14-25)21(27)17-10-8-16(9-11-17)15-5-2-1-3-6-15/h1-3,5-6,8-11,13,18H,4,7,12,14H2,(H2,23,24,26)
• InChIKey: KXZMFAFYCCTQBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(4-phenylbenzoyl)piperidine-1-carbonyl]-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 5-[3-(4-phenylbenzoyl)piperidine-1-carbonyl]-1,2-dihydropyrazol-3-one
• 别名: 5-{[3-(biphenyl-4-ylcarbonyl)piperidin-1-yl]carbonyl}-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• Acid pKa: 4.9278297
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5037695
• LogD (pH = 7.4): 0.88958865
• Log P: 2.091689
• 摩尔折射率: 117.7437 cm^3
• 极化性: 41.59399 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.49
• LOG S: -4.06
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 4