3-methoxy-1-(2-oxo-2-{4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 729208
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: n1c(noc1C1CCN(C(=O)Cn2c(=O)c(ccc2)OC)CC1)C(C)C
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N1CCC(CC1)c1onc(n1)C(C)C
• InChI: InChI=1S/C18H24N4O4/c1-12(2)16-19-17(26-20-16)13-6-9-21(10-7-13)15(23)11-22-8-4-5-14(25-3)18(22)24/h4-5,8,12-13H,6-7,9-11H2,1-3H3
• InChIKey: XDWDPIUWIATBPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-(2-oxo-2-{4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{2-[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-oxoethyl}-3-methoxypyridin-2-one
• 别名: 1-{2-[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-oxoethyl}-3-methoxypyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.291367
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.441081
• LogD (pH = 7.4): 1.4410812
• Log P: 1.4410812
• 摩尔折射率: 98.0396 cm^3
• 极化性: 36.07425 Å^3
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.56
• LOG S: -2.31
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 5