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

• ChemBase编号: 325145
• 分子式: C24H30N4O2
• 平均质量: 406.5206
• 单一同位素质量: 406.23687622
• SMILES: N1(C(=O)c2ccccc2)Cc2c(c(CNC(=O)CN3CCCCC3)c(nc2)C)CC1
• Canonical SMILES: O=C(CN1CCCCC1)NCc1c(C)ncc2c1CCN(C2)C(=O)c1ccccc1
• InChI: InChI=1S/C24H30N4O2/c1-18-22(15-26-23(29)17-27-11-6-3-7-12-27)21-10-13-28(16-20(21)14-25-18)24(30)19-8-4-2-5-9-19/h2,4-5,8-9,14H,3,6-7,10-13,15-17H2,1H3,(H,26,29)
• InChIKey: KLXFYVCNFILJIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.029676
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5539545
• LogD (pH = 7.4): 1.221361
• Log P: 1.6357772
• 摩尔折射率: 118.7748 cm^3
• 极化性: 45.14437 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.81
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5