1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-3-(4-methoxy-3,5-dimethylbenzoyl)piperidine

• ChemBase编号: 422432
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c1(C(=O)N2CC(C(=O)c3cc(c(c(c3)C)OC)C)CCC2)cc(n[nH]1)C1CC1
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C22H27N3O3/c1-13-9-17(10-14(2)21(13)28-3)20(26)16-5-4-8-25(12-16)22(27)19-11-18(23-24-19)15-6-7-15/h9-11,15-16H,4-8,12H2,1-3H3,(H,23,24)
• InChIKey: TUESIPBFBZGZJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.68691
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2589014
• LogD (pH = 7.4): 3.2568347
• Log P: 3.2590184
• 摩尔折射率: 109.076 cm^3
• 极化性: 40.71758 Å^3
• 极化表面积: 75.29 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: 4
• 质子供体: 1
• Log P: 3.62
• LOG S: -5.71
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 4