1-(1-ethyl-6-oxopiperidine-3-carbonyl)-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 530634
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: C1(n2cncc2)(C(=O)O)CCN(C(=O)C2CN(C(=O)CC2)CC)CC1
• Canonical SMILES: CCN1CC(CCC1=O)C(=O)N1CCC(CC1)(C(=O)O)n1cncc1
• InChI: InChI=1S/C17H24N4O4/c1-2-19-11-13(3-4-14(19)22)15(23)20-8-5-17(6-9-20,16(24)25)21-10-7-18-12-21/h7,10,12-13H,2-6,8-9,11H2,1H3,(H,24,25)
• InChIKey: BUFNTIQAEKXKMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-6-oxopiperidine-3-carbonyl)-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(1-ethyl-6-oxopiperidine-3-carbonyl)-4-(imidazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(1-ethyl-6-oxopiperidin-3-yl)carbonyl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6970415
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7502369
• LogD (pH = 7.4): -2.4674625
• Log P: -1.7247581
• 摩尔折射率: 89.7026 cm^3
• 极化性: 34.498234 Å^3
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.35
• LOG S: -2.75
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 4