4-(1H-imidazol-1-yl)-1-[1-(methoxymethyl)cyclobutanecarbonyl]piperidine-4-carboxylic acid

• ChemBase编号: 516233
• 分子式: C16H23N3O4
• 平均质量: 321.37152
• 单一同位素质量: 321.16885623
• SMILES: C1(n2cncc2)(C(=O)O)CCN(C(=O)C2(COC)CCC2)CC1
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCC(CC1)(C(=O)O)n1cncc1
• InChI: InChI=1S/C16H23N3O4/c1-23-11-15(3-2-4-15)13(20)18-8-5-16(6-9-18,14(21)22)19-10-7-17-12-19/h7,10,12H,2-6,8-9,11H2,1H3,(H,21,22)
• InChIKey: OMCDXSUVCCIRDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-yl)-1-[1-(methoxymethyl)cyclobutanecarbonyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(imidazol-1-yl)-1-[1-(methoxymethyl)cyclobutanecarbonyl]piperidine-4-carboxylic acid
• 别名: 4-(1H-imidazol-1-yl)-1-{[1-(methoxymethyl)cyclobutyl]carbonyl}piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6525795
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6556729
• LogD (pH = 7.4): -1.3724777
• Log P: -0.6310161
• 摩尔折射率: 82.7833 cm^3
• 极化性: 32.12018 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: 0.08
• LOG S: -2.92
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5