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

• ChemBase编号: 461694
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: n1c(onc1CNC(=O)c1cnc(N2CCC(CC2)CCO)cc1)C(C)C
• Canonical SMILES: OCCC1CCN(CC1)c1ccc(cn1)C(=O)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C19H27N5O3/c1-13(2)19-22-16(23-27-19)12-21-18(26)15-3-4-17(20-11-15)24-8-5-14(6-9-24)7-10-25/h3-4,11,13-14,25H,5-10,12H2,1-2H3,(H,21,26)
• InChIKey: QDVBYANWCRPCBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.193597
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.01844
• LogD (pH = 7.4): 2.1074038
• Log P: 2.108671
• 摩尔折射率: 104.2201 cm^3
• 极化性: 38.230217 Å^3
• 极化表面积: 104.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.23
• LOG S: -2.97
• 极化表面积: 104.38 Å^2
• 可自由旋转的化学键: 7