4-(1H-1,3-benzodiazol-1-yl)-1-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]piperidine-4-carboxylic acid

• ChemBase编号: 361283
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: n1c(noc1C(C)C)N1CCC(n2cnc3c2cccc3)(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1noc(n1)C(C)C)n1cnc2c1cccc2
• InChI: InChI=1S/C18H21N5O3/c1-12(2)15-20-17(21-26-15)22-9-7-18(8-10-22,16(24)25)23-11-19-13-5-3-4-6-14(13)23/h3-6,11-12H,7-10H2,1-2H3,(H,24,25)
• InChIKey: MKYCMNXXGNEFQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8160763
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5167391
• LogD (pH = 7.4): 0.03694524
• Log P: 1.682083
• 摩尔折射率: 96.1434 cm^3
• 极化性: 36.779934 Å^3
• 极化表面积: 97.28 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: 6
• 质子供体: 1
• Log P: 1.62
• LOG S: -2.78
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 4