1-(2-methyloxane-2-carbonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 604776
• 分子式: C16H23N3O4
• 平均质量: 321.37152
• 单一同位素质量: 321.16885623
• SMILES: C1(n2nccc2)(C(=O)O)CCN(C(=O)C2(OCCCC2)C)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)C1(C)CCCCO1)n1cccn1
• InChI: InChI=1S/C16H23N3O4/c1-15(5-2-3-12-23-15)13(20)18-10-6-16(7-11-18,14(21)22)19-9-4-8-17-19/h4,8-9H,2-3,5-7,10-12H2,1H3,(H,21,22)
• InChIKey: ATPNHEYNHLMPNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyloxane-2-carbonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(2-methyloxane-2-carbonyl)-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(2-methyltetrahydro-2H-pyran-2-yl)carbonyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.739515
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.088998
• LogD (pH = 7.4): -2.611627
• Log P: 0.5747438
• 摩尔折射率: 93.8621 cm^3
• 极化性: 32.1149 Å^3
• 极化表面积: 84.66 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: 5
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.11
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 3