N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-ethyl-6-methyl-4-oxo-1-[2-(piperidin-1-yl)ethyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 665215
• 分子式: C25H33N3O4
• 平均质量: 439.54722
• 单一同位素质量: 439.24710655
• SMILES: c1(c(n(c(cc1=O)C)CCN1CCCCC1)CC)C(=O)NCC1Oc2c(OC1)cccc2
• Canonical SMILES: CCc1c(C(=O)NCC2COc3c(O2)cccc3)c(=O)cc(n1CCN1CCCCC1)C
• InChI: InChI=1S/C25H33N3O4/c1-3-20-24(21(29)15-18(2)28(20)14-13-27-11-7-4-8-12-27)25(30)26-16-19-17-31-22-9-5-6-10-23(22)32-19/h5-6,9-10,15,19H,3-4,7-8,11-14,16-17H2,1-2H3,(H,26,30)
• InChIKey: GQZDMGUNBJXLSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.062831
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.17649728
• LogD (pH = 7.4): 1.9505303
• Log P: 2.831075
• 摩尔折射率: 126.7442 cm^3
• 极化性: 47.950123 Å^3
• 极化表面积: 71.11 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: 5
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.6
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 6