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

• ChemBase编号: 733732
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: n1c(onc1CNC(=O)c1cnc(OCC2(CNCCC2)C)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)OCC1(C)CCCNC1)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C19H27N5O3/c1-13(2)18-23-15(24-27-18)10-22-17(25)14-5-6-16(21-9-14)26-12-19(3)7-4-8-20-11-19/h5-6,9,13,20H,4,7-8,10-12H2,1-3H3,(H,22,25)
• InChIKey: GTCSKPLGEVEACW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.641084
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.107615
• LogD (pH = 7.4): -0.27304995
• Log P: 2.2278628
• 摩尔折射率: 102.2529 cm^3
• 极化性: 38.663002 Å^3
• 极化表面积: 102.17 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: 2
• Log P: 2.18
• LOG S: -4.06
• 极化表面积: 102.17 Å^2
• 可自由旋转的化学键: 6