N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-(pyridin-3-yl)piperidine-1-carboxamide

• ChemBase编号: 738793
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: C(=O)(N1C(c2cnccc2)CCCC1)Nc1ccc(c2nnc(o2)C)cc1
• Canonical SMILES: O=C(N1CCCCC1c1cccnc1)Nc1ccc(cc1)c1nnc(o1)C
• InChI: InChI=1S/C20H21N5O2/c1-14-23-24-19(27-14)15-7-9-17(10-8-15)22-20(26)25-12-3-2-6-18(25)16-5-4-11-21-13-16/h4-5,7-11,13,18H,2-3,6,12H2,1H3,(H,22,26)
• InChIKey: BFDNXJZNFVAXAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-(pyridin-3-yl)piperidine-1-carboxamide
• IUPAC传统名: N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-(pyridin-3-yl)piperidine-1-carboxamide
• 别名: N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-pyridin-3-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.704029
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8024161
• LogD (pH = 7.4): 1.8700169
• Log P: 1.8709713
• 摩尔折射率: 114.1269 cm^3
• 极化性: 38.824783 Å^3
• 极化表面积: 84.15 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: 5
• 质子供体: 1
• Log P: 0.77
• LOG S: -1.21
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 3