6-methyl-5-[5-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 647434
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(nc(on1)C1CCN(CC1)C)c1c2c(cnc1C)CNCC2
• Canonical SMILES: CN1CCC(CC1)c1onc(n1)c1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C17H23N5O/c1-11-15(14-3-6-18-9-13(14)10-19-11)16-20-17(23-21-16)12-4-7-22(2)8-5-12/h10,12,18H,3-9H2,1-2H3
• InChIKey: JPTBWQXOHVPJCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-[5-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 3-methyl-4-[5-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 6-methyl-5-[5-(1-methyl-4-piperidinyl)-1,2,4-oxadiazol-3-yl]-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): -4.588499
• LogD (pH = 7.4): -1.2383555
• Log P: 1.3040377
• 摩尔折射率: 101.2444 cm^3
• 极化性: 34.59127 Å^3
• 极化表面积: 67.08 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: 0.26
• LOG S: -0.7
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 2