1-(2,2-dimethyloxane-4-carbonyl)-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 428943
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: C1(n2cncc2)(C(=O)O)CCN(C(=O)C2CC(OCC2)(C)C)CC1
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)N1CCC(CC1)(C(=O)O)n1cncc1
• InChI: InChI=1S/C17H25N3O4/c1-16(2)11-13(3-10-24-16)14(21)19-7-4-17(5-8-19,15(22)23)20-9-6-18-12-20/h6,9,12-13H,3-5,7-8,10-11H2,1-2H3,(H,22,23)
• InChIKey: XUTBTXDPPPSVOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-dimethyloxane-4-carbonyl)-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(2,2-dimethyloxane-4-carbonyl)-4-(imidazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)carbonyl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5704868
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6814261
• LogD (pH = 7.4): -1.3975489
• Log P: -0.658123
• 摩尔折射率: 87.5639 cm^3
• 极化性: 33.94934 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: 0.7
• LOG S: -2.24
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 3