3-benzoyl-1-(5-cyclopropyl-3-methyl-1H-pyrazole-4-carbonyl)piperidine

• ChemBase编号: 596441
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1(c([nH]nc1C)C1CC1)C(=O)N1CC(C(=O)c2ccccc2)CCC1
• Canonical SMILES: O=C(c1ccccc1)C1CCCN(C1)C(=O)c1c(C)n[nH]c1C1CC1
• InChI: InChI=1S/C20H23N3O2/c1-13-17(18(22-21-13)14-9-10-14)20(25)23-11-5-8-16(12-23)19(24)15-6-3-2-4-7-15/h2-4,6-7,14,16H,5,8-12H2,1H3,(H,21,22)
• InChIKey: HEBLIZROQUTURO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzoyl-1-(5-cyclopropyl-3-methyl-1H-pyrazole-4-carbonyl)piperidine
• IUPAC传统名: 3-benzoyl-1-(3-cyclopropyl-5-methyl-2H-pyrazole-4-carbonyl)piperidine
• 别名: {1-[(5-cyclopropyl-3-methyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinyl}(phenyl)methanone

理论计算性质

JChem

• Acid pKa: 11.859089
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3128817
• LogD (pH = 7.4): 2.3133593
• Log P: 2.3133802
• 摩尔折射率: 97.5968 cm^3
• 极化性: 36.42257 Å^3
• 极化表面积: 66.06 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: 1
• Log P: 2.39
• LOG S: -3.7
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4