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

• ChemBase编号: 356178
• 分子式: C26H34N4O2S
• 平均质量: 466.63876
• 单一同位素质量: 466.24024735
• SMILES: N1(C(=O)Cc2ccc(SC)cc2)Cc2c(c(CNC(=O)CN3CCCCC3)c(nc2)C)CC1
• Canonical SMILES: CSc1ccc(cc1)CC(=O)N1CCc2c(C1)cnc(c2CNC(=O)CN1CCCCC1)C
• InChI: InChI=1S/C26H34N4O2S/c1-19-24(16-28-25(31)18-29-11-4-3-5-12-29)23-10-13-30(17-21(23)15-27-19)26(32)14-20-6-8-22(33-2)9-7-20/h6-9,15H,3-5,10-14,16-18H2,1-2H3,(H,28,31)
• InChIKey: MYRSGJMTQGDACS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-7-{2-[4-(methylsulfanyl)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-[4-(methylsulfanyl)phenyl]acetyl}-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methyl]-2-(piperidin-1-yl)acetamide
• 别名: N-[(3-methyl-7-{[4-(methylthio)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: 15.120485
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.054408036
• LogD (pH = 7.4): 1.8297405
• Log P: 2.2441597
• 摩尔折射率: 135.5851 cm^3
• 极化性: 52.087032 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: 4.28
• LOG S: -4.61
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6