3-(2-methoxyethyl)-1-(1-methyl-1H-pyrazole-4-carbonyl)piperidine-3-carboxylic acid

• ChemBase编号: 835706
• 分子式: C14H21N3O4
• 平均质量: 295.33424
• 单一同位素质量: 295.15320617
• SMILES: c1(C(=O)N2CC(C(=O)O)(CCC2)CCOC)cn(nc1)C
• Canonical SMILES: COCCC1(CCCN(C1)C(=O)c1cnn(c1)C)C(=O)O
• InChI: InChI=1S/C14H21N3O4/c1-16-9-11(8-15-16)12(18)17-6-3-4-14(10-17,13(19)20)5-7-21-2/h8-9H,3-7,10H2,1-2H3,(H,19,20)
• InChIKey: XSLVEVOIEVFXPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-1-(1-methyl-1H-pyrazole-4-carbonyl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-(2-methoxyethyl)-1-(1-methylpyrazole-4-carbonyl)piperidine-3-carboxylic acid
• 别名: 3-(2-methoxyethyl)-1-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9686465
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4052565
• LogD (pH = 7.4): -3.042077
• Log P: 0.13514726
• 摩尔折射率: 87.843 cm^3
• 极化性: 28.896648 Å^3
• 极化表面积: 84.66 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: 5
• 质子供体: 1
• Log P: -0.99
• LOG S: -1.82
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5