6-(4,4-dimethylpiperidin-1-yl)-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 697644
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1c(onc1CNC(=O)c1cnc(N2CCC(CC2)(C)C)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)N1CCC(CC1)(C)C)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C19H27N5O2/c1-13(2)18-22-15(23-26-18)12-21-17(25)14-5-6-16(20-11-14)24-9-7-19(3,4)8-10-24/h5-6,11,13H,7-10,12H2,1-4H3,(H,21,25)
• InChIKey: AXFZBPIONRYTPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4,4-dimethylpiperidin-1-yl)-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: 6-(4,4-dimethylpiperidin-1-yl)-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]pyridine-3-carboxamide
• 别名: 6-(4,4-dimethylpiperidin-1-yl)-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.193558
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3659985
• LogD (pH = 7.4): 3.4549267
• Log P: 3.4561932
• 摩尔折射率: 102.1655 cm^3
• 极化性: 37.578568 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.25
• LOG S: -4.58
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5