4-(1H-1,3-benzodiazol-1-yl)-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 774584
• 分子式: C17H17N5O4
• 平均质量: 355.34798
• 单一同位素质量: 355.12805405
• SMILES: n1(C2(C(=O)O)CCN(C(=O)c3nonc3C)CC2)cnc2c1cccc2
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1nonc1C)n1cnc2c1cccc2
• InChI: InChI=1S/C17H17N5O4/c1-11-14(20-26-19-11)15(23)21-8-6-17(7-9-21,16(24)25)22-10-18-12-4-2-3-5-13(12)22/h2-5,10H,6-9H2,1H3,(H,24,25)
• InChIKey: RNBRFLJFAOGCRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-1,3-benzodiazol-1-yl)-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(1,3-benzodiazol-1-yl)-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-(1H-benzimidazol-1-yl)-1-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.863378
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.89843637
• LogD (pH = 7.4): -2.3802423
• Log P: -0.73328
• 摩尔折射率: 90.9725 cm^3
• 极化性: 34.87232 Å^3
• 极化表面积: 114.35 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: 7
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.06
• 极化表面积: 114.35 Å^2
• 可自由旋转的化学键: 3