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

• ChemBase编号: 714817
• 分子式: C18H25N5O4
• 平均质量: 375.4222
• 单一同位素质量: 375.19065431
• SMILES: n1c(onc1CNC(=O)c1cnc(N2CCC(CC2)(O)CO)cc1)C(C)C
• Canonical SMILES: OCC1(O)CCN(CC1)c1ccc(cn1)C(=O)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C18H25N5O4/c1-12(2)17-21-14(22-27-17)10-20-16(25)13-3-4-15(19-9-13)23-7-5-18(26,11-24)6-8-23/h3-4,9,12,24,26H,5-8,10-11H2,1-2H3,(H,20,25)
• InChIKey: ZYAGIWVBDRVIQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.657179
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.3564524
• LogD (pH = 7.4): 0.44506675
• Log P: 0.44632858
• 摩尔折射率: 100.906 cm^3
• 极化性: 37.06403 Å^3
• 极化表面积: 124.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: -0.05
• LOG S: -3.2
• 极化表面积: 124.61 Å^2
• 可自由旋转的化学键: 6