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

• ChemBase编号: 527903
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(C(=O)N2CC(C(=O)c3cc(c(c(c3)C)OC)C)CCC2)cc(=O)[nH][nH]1
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)C(=O)c1[nH][nH]c(=O)c1
• InChI: InChI=1S/C19H23N3O4/c1-11-7-14(8-12(2)18(11)26-3)17(24)13-5-4-6-22(10-13)19(25)15-9-16(23)21-20-15/h7-9,13H,4-6,10H2,1-3H3,(H2,20,21,23)
• InChIKey: IWDLHNSNOZIOOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidine-1-carbonyl]-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 5-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidine-1-carbonyl]-1,2-dihydropyrazol-3-one
• 别名: 5-{[3-(4-methoxy-3,5-dimethylbenzoyl)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: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.72571564
• LogD (pH = 7.4): 0.11153478
• Log P: 1.3136352
• 摩尔折射率: 109.1531 cm^3
• 极化性: 36.73838 Å^3
• 极化表面积: 87.74 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: 4
• 质子供体: 2
• Log P: 1.64
• LOG S: -3.21
• 极化表面积: 95.26 Å^2
• 可自由旋转的化学键: 4