6-(4-methoxypiperidin-1-yl)-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 662810
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1oc(cc1CCC)CNC(=O)c1cnc(N2CCC(CC2)OC)cc1
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1ccc(nc1)N1CCC(CC1)OC
• InChI: InChI=1S/C19H26N4O3/c1-3-4-15-11-17(26-22-15)13-21-19(24)14-5-6-18(20-12-14)23-9-7-16(25-2)8-10-23/h5-6,11-12,16H,3-4,7-10,13H2,1-2H3,(H,21,24)
• InChIKey: DTSWOTVTIHIPHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-methoxypiperidin-1-yl)-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: 6-(4-methoxypiperidin-1-yl)-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
• 别名: 6-(4-methoxy-1-piperidinyl)-N-[(3-propyl-5-isoxazolyl)methyl]nicotinamide

理论计算性质

Provided by Chembridge

• Log P: 1.78
• LOG S: -5.47
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 100.8453 cm^3
• 极化性: 37.309265 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.273072
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.690175
• LogD (pH = 7.4): 1.777822
• Log P: 1.7790716