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

• ChemBase编号: 401367
• 分子式: C24H28ClFN4O2
• 平均质量: 458.9561232
• 单一同位素质量: 458.18848206
• SMILES: C(=O)(c1c(cc(cc1)F)Cl)N1Cc2c(c(CNC(=O)CN3CCCCC3)c(nc2)C)CC1
• Canonical SMILES: O=C(CN1CCCCC1)NCc1c(C)ncc2c1CCN(C2)C(=O)c1ccc(cc1Cl)F
• InChI: InChI=1S/C24H28ClFN4O2/c1-16-21(13-28-23(31)15-29-8-3-2-4-9-29)19-7-10-30(14-17(19)12-27-16)24(32)20-6-5-18(26)11-22(20)25/h5-6,11-12H,2-4,7-10,13-15H2,1H3,(H,28,31)
• InChIKey: ALJCJEHXCTUTSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(2-chloro-4-fluorobenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(piperidin-1-yl)acetamide
• IUPAC传统名: N-{[7-(2-chloro-4-fluorobenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2-(piperidin-1-yl)acetamide
• 别名: N-{[7-(2-chloro-4-fluorobenzoyl)-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: 14.540607
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19279237
• LogD (pH = 7.4): 1.9681054
• Log P: 2.3825238
• 摩尔折射率: 123.796 cm^3
• 极化性: 46.73406 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: 3.38
• LOG S: -4.86
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5