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

• ChemBase编号: 337879
• 分子式: C26H31F3N4O2
• 平均质量: 488.5451496
• 单一同位素质量: 488.23991091
• SMILES: N1(C(=O)Cc2cc(C(F)(F)F)ccc2)Cc2c(c(CNC(=O)CN3CCCCC3)c(nc2)C)CC1
• Canonical SMILES: O=C(CN1CCCCC1)NCc1c(C)ncc2c1CCN(C2)C(=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C26H31F3N4O2/c1-18-23(15-31-24(34)17-32-9-3-2-4-10-32)22-8-11-33(16-20(22)14-30-18)25(35)13-19-6-5-7-21(12-19)26(27,28)29/h5-7,12,14H,2-4,8-11,13,15-17H2,1H3,(H,31,34)
• InChIKey: SZBVSQSHAVXVQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.092291
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3040394
• LogD (pH = 7.4): 2.0793717
• Log P: 2.493791
• 摩尔折射率: 128.7999 cm^3
• 极化性: 48.21291 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.6
• LOG S: -5.31
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6