3-methoxy-1-[2-oxo-2-(3-propoxypiperidin-1-yl)ethyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 373062
• 分子式: C16H24N2O4
• 平均质量: 308.37276
• 单一同位素质量: 308.17360726
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N1CC(OCCC)CCC1
• Canonical SMILES: CCCOC1CCCN(C1)C(=O)Cn1cccc(c1=O)OC
• InChI: InChI=1S/C16H24N2O4/c1-3-10-22-13-6-4-8-17(11-13)15(19)12-18-9-5-7-14(21-2)16(18)20/h5,7,9,13H,3-4,6,8,10-12H2,1-2H3
• InChIKey: VBZNHYTUWCUQJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-[2-oxo-2-(3-propoxypiperidin-1-yl)ethyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-methoxy-1-[2-oxo-2-(3-propoxypiperidin-1-yl)ethyl]pyridin-2-one
• 别名: 3-methoxy-1-[2-oxo-2-(3-propoxypiperidin-1-yl)ethyl]pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.26605
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5228532
• LogD (pH = 7.4): 0.5228532
• Log P: 0.5228532
• 摩尔折射率: 84.8881 cm^3
• 极化性: 32.095375 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.77
• LOG S: -2.11
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 6