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

• ChemBase编号: 362605
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: n1c(noc1C)C1CCN(C(=O)Nc2cc(c3cnccc3)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1noc(n1)C)Nc1cccc(c1)c1cccnc1
• InChI: InChI=1S/C20H21N5O2/c1-14-22-19(24-27-14)15-7-10-25(11-8-15)20(26)23-18-6-2-4-16(12-18)17-5-3-9-21-13-17/h2-6,9,12-13,15H,7-8,10-11H2,1H3,(H,23,26)
• InChIKey: IFPAHHYALTVNQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.267048
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6266868
• LogD (pH = 7.4): 2.684859
• Log P: 2.6856668
• 摩尔折射率: 103.8478 cm^3
• 极化性: 39.489586 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: 1.42
• LOG S: -3.06
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 3