N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(2-oxopiperidin-1-yl)acetamide

• ChemBase编号: 453111
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)CN1C(=O)CCCC1
• Canonical SMILES: O=C(CN1CCCCC1=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C17H24N4O2/c1-12-15(14-5-6-18-8-13(14)9-19-12)10-20-16(22)11-21-7-3-2-4-17(21)23/h9,18H,2-8,10-11H2,1H3,(H,20,22)
• InChIKey: UOSDKITYOXKGNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(2-oxopiperidin-1-yl)acetamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(2-oxopiperidin-1-yl)acetamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(2-oxo-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.153045
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.8090897
• LogD (pH = 7.4): -2.276852
• Log P: -0.78023964
• 摩尔折射率: 88.1639 cm^3
• 极化性: 33.861107 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.92
• LOG S: -0.73
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4