1-(4,6-dimethyl-2-oxo-2H-pyran-5-carbonyl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 479242
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: c1(c(oc(=O)cc1C)C)C(=O)N1CCC(n2ncc(c2)C)(C(=O)O)CC1
• Canonical SMILES: O=c1cc(C)c(c(o1)C)C(=O)N1CCC(CC1)(C(=O)O)n1ncc(c1)C
• InChI: InChI=1S/C18H21N3O5/c1-11-9-19-21(10-11)18(17(24)25)4-6-20(7-5-18)16(23)15-12(2)8-14(22)26-13(15)3/h8-10H,4-7H2,1-3H3,(H,24,25)
• InChIKey: QQADRFRUYVOVMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,6-dimethyl-2-oxo-2H-pyran-5-carbonyl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(2,4-dimethyl-6-oxopyran-3-carbonyl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(4,6-dimethyl-2-oxo-2H-pyran-5-yl)carbonyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8353307
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.95115036
• LogD (pH = 7.4): -2.5251124
• Log P: 0.72421426
• 摩尔折射率: 105.4014 cm^3
• 极化性: 35.327812 Å^3
• 极化表面积: 101.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.41
• 极化表面积: 105.64 Å^2
• 可自由旋转的化学键: 3