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

• ChemBase编号: 653271
• 分子式: C19H28N6O3
• 平均质量: 388.46402
• 单一同位素质量: 388.22228879
• SMILES: n1c(onc1CNC(=O)c1cnc(NCC2(CCN(CC2)C)O)cc1)C(C)C
• Canonical SMILES: CN1CCC(CC1)(O)CNc1ccc(cn1)C(=O)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C19H28N6O3/c1-13(2)18-23-16(24-28-18)11-21-17(26)14-4-5-15(20-10-14)22-12-19(27)6-8-25(3)9-7-19/h4-5,10,13,27H,6-9,11-12H2,1-3H3,(H,20,22)(H,21,26)
• InChIKey: NREDJXSPABCYBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.964143
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.6683724
• LogD (pH = 7.4): -0.8310891
• Log P: 0.49334955
• 摩尔折射率: 108.398 cm^3
• 极化性: 39.760258 Å^3
• 极化表面积: 116.41 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: 7
• 质子供体: 3
• Log P: 0.6
• LOG S: -2.54
• 极化表面积: 116.41 Å^2
• 可自由旋转的化学键: 7