1-{4-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 387137
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(nc(on1)C1CCN(C(=O)C)CC1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: CC(=O)N1CCC(CC1)c1onc(n1)c1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C18H23N5O2/c1-11-16(15-3-6-19-9-14(15)10-20-11)17-21-18(25-22-17)13-4-7-23(8-5-13)12(2)24/h10,13,19H,3-9H2,1-2H3
• InChIKey: GYUDFSSMEWOYFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethanone
• 别名: 5-[5-(1-acetyl-4-piperidinyl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4891934
• LogD (pH = 7.4): -0.92884797
• Log P: 0.6171146
• 摩尔折射率: 105.5156 cm^3
• 极化性: 36.207172 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.14
• LOG S: -2.02
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 2