3-[1-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)piperidine-3-carbonyl]pyridine

• ChemBase编号: 558857
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: c1(oc(nn1)C1CC1)N1CC(C(=O)c2cnccc2)CCC1
• Canonical SMILES: O=C(c1cccnc1)C1CCCN(C1)c1nnc(o1)C1CC1
• InChI: InChI=1S/C16H18N4O2/c21-14(12-3-1-7-17-9-12)13-4-2-8-20(10-13)16-19-18-15(22-16)11-5-6-11/h1,3,7,9,11,13H,2,4-6,8,10H2
• InChIKey: HBCSTTRJYIOCAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)piperidine-3-carbonyl]pyridine
• IUPAC传统名: 3-[1-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)piperidine-3-carbonyl]pyridine
• 别名: [1-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)piperidin-3-yl](pyridin-3-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.696027
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4079417
• LogD (pH = 7.4): 1.4153299
• Log P: 1.4154251
• 摩尔折射率: 82.6135 cm^3
• 极化性: 30.399153 Å^3
• 极化表面积: 72.12 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: 0
• Log P: 0.03
• LOG S: -3.09
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4