3-(3,4-dimethoxybenzoyl)-1-(1-methyl-1H-pyrazole-5-carbonyl)piperidine

• ChemBase编号: 381147
• 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(cc3)OC)OC)CCC2)n(ncc1)C
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)C(=O)c1ccnn1C
• InChI: InChI=1S/C19H23N3O4/c1-21-15(8-9-20-21)19(24)22-10-4-5-14(12-22)18(23)13-6-7-16(25-2)17(11-13)26-3/h6-9,11,14H,4-5,10,12H2,1-3H3
• InChIKey: GIGISEMKCLIAKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.435253
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2869991
• LogD (pH = 7.4): 1.2870139
• Log P: 1.287014
• 摩尔折射率: 108.6821 cm^3
• 极化性: 36.779766 Å^3
• 极化表面积: 73.66 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: 6
• 质子供体: 0
• Log P: 1.48
• LOG S: -3.53
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 3