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

• ChemBase编号: 350510
• 分子式: C24H28F2N4O2
• 平均质量: 442.5015264
• 单一同位素质量: 442.2180326
• SMILES: C(=O)(N1Cc2c(c(CNC(=O)CN3CCCCC3)c(nc2)C)CC1)c1c(F)cccc1F
• Canonical SMILES: O=C(CN1CCCCC1)NCc1c(C)ncc2c1CCN(C2)C(=O)c1c(F)cccc1F
• InChI: InChI=1S/C24H28F2N4O2/c1-16-19(13-28-22(31)15-29-9-3-2-4-10-29)18-8-11-30(14-17(18)12-27-16)24(32)23-20(25)6-5-7-21(23)26/h5-7,12H,2-4,8-11,13-15H2,1H3,(H,28,31)
• InChIKey: KIKQYNBLZGKTLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(2,6-difluorobenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(piperidin-1-yl)acetamide
• IUPAC传统名: N-{[7-(2,6-difluorobenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2-(piperidin-1-yl)acetamide
• 别名: N-{[7-(2,6-difluorobenzoyl)-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: 14.333036
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.26855013
• LogD (pH = 7.4): 1.5067608
• Log P: 1.9211811
• 摩尔折射率: 119.2076 cm^3
• 极化性: 44.52501 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: 2.81
• LOG S: -4.51
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5