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

• ChemBase编号: 679897
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: n1c(onc1CNC(=O)c1cnc(N2CC(CO)CCC2)cc1)C(C)C
• Canonical SMILES: OCC1CCCN(C1)c1ccc(cn1)C(=O)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C18H25N5O3/c1-12(2)18-21-15(22-26-18)9-20-17(25)14-5-6-16(19-8-14)23-7-3-4-13(10-23)11-24/h5-6,8,12-13,24H,3-4,7,9-11H2,1-2H3,(H,20,25)
• InChIKey: CBMGGLUJVJEDHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.168523
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7171192
• LogD (pH = 7.4): 1.8054616
• Log P: 1.8067191
• 摩尔折射率: 99.4433 cm^3
• 极化性: 36.398785 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: 0.89
• LOG S: -2.58
• 极化表面积: 104.38 Å^2
• 可自由旋转的化学键: 6