2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(6-phenoxypyridin-3-yl)piperidine-1-carboxamide

• ChemBase编号: 354757
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c1(nc(no1)C)C1N(C(=O)Nc2cnc(Oc3ccccc3)cc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1onc(n1)C)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C20H21N5O3/c1-14-22-19(28-24-14)17-9-5-6-12-25(17)20(26)23-15-10-11-18(21-13-15)27-16-7-3-2-4-8-16/h2-4,7-8,10-11,13,17H,5-6,9,12H2,1H3,(H,23,26)
• InChIKey: IRMWANVKPKAILC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(6-phenoxypyridin-3-yl)piperidine-1-carboxamide
• IUPAC传统名: 2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(6-phenoxypyridin-3-yl)piperidine-1-carboxamide
• 别名: 2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(6-phenoxypyridin-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.285432
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5467677
• LogD (pH = 7.4): 3.5467763
• Log P: 3.5467818
• 摩尔折射率: 104.8559 cm^3
• 极化性: 38.91164 Å^3
• 极化表面积: 93.38 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: 1.36
• LOG S: -3.13
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 4