2-ethyl-6-methyl-4-oxo-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-[2-(piperidin-1-yl)ethyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 527659
• 分子式: C25H31N5O3
• 平均质量: 449.54534
• 单一同位素质量: 449.24268988
• SMILES: c1(c(n(c(cc1=O)C)CCN1CCCCC1)CC)C(=O)NCc1oc(nn1)c1ccccc1
• Canonical SMILES: CCc1n(CCN2CCCCC2)c(C)cc(=O)c1C(=O)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C25H31N5O3/c1-3-20-23(21(31)16-18(2)30(20)15-14-29-12-8-5-9-13-29)24(32)26-17-22-27-28-25(33-22)19-10-6-4-7-11-19/h4,6-7,10-11,16H,3,5,8-9,12-15,17H2,1-2H3,(H,26,32)
• InChIKey: JAQWFTGDYJJOFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-6-methyl-4-oxo-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-[2-(piperidin-1-yl)ethyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-ethyl-6-methyl-4-oxo-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-[2-(piperidin-1-yl)ethyl]pyridine-3-carboxamide
• 别名: 2-ethyl-6-methyl-4-oxo-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-[2-(1-piperidinyl)ethyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.70893
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.39427269
• LogD (pH = 7.4): 1.3797575
• Log P: 2.2603042
• 摩尔折射率: 141.9944 cm^3
• 极化性: 49.026325 Å^3
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.12
• LOG S: -4.76
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 7