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

• ChemBase编号: 403920
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(nc(C2CN(C(=O)CC2)C)on1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C1CCC(CN1C)c1onc(n1)c1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C17H21N5O2/c1-10-15(13-5-6-18-7-12(13)8-19-10)16-20-17(24-21-16)11-3-4-14(23)22(2)9-11/h8,11,18H,3-7,9H2,1-2H3
• InChIKey: ABYIESPXYBSSPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]piperidin-2-one
• IUPAC传统名: 1-methyl-5-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]piperidin-2-one
• 别名: 1-methyl-5-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]-2-piperidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5372713
• LogD (pH = 7.4): -0.97692007
• Log P: 0.56903106
• 摩尔折射率: 100.7159 cm^3
• 极化性: 34.37001 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: -0.81
• LOG S: -2.21
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 2