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

• ChemBase编号: 779394
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: n1c(onc1CNC(=O)c1cnc(N2CCC(CC2)CO)cc1)C(C)C
• Canonical SMILES: OCC1CCN(CC1)c1ccc(cn1)C(=O)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C18H25N5O3/c1-12(2)18-21-15(22-26-18)10-20-17(25)14-3-4-16(19-9-14)23-7-5-13(11-24)6-8-23/h3-4,9,12-13,24H,5-8,10-11H2,1-2H3,(H,20,25)
• InChIKey: KPSAFRRLLHZMRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[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-(hydroxymethyl)piperidin-1-yl]-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]pyridine-3-carboxamide
• 别名: 6-[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: 14.171054
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6711757
• LogD (pH = 7.4): 1.7601343
• Log P: 1.7614014
• 摩尔折射率: 99.5421 cm^3
• 极化性: 36.398792 Å^3
• 极化表面积: 104.38 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: 6
• 质子供体: 2
• Log P: 0.92
• LOG S: -2.61
• 极化表面积: 104.38 Å^2
• 可自由旋转的化学键: 6