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

• ChemBase编号: 859787
• 分子式: C25H32N4O2S
• 平均质量: 452.61218
• 单一同位素质量: 452.22459728
• SMILES: C(=O)(N1Cc2c(c(CNC(=O)CN3CCCCC3)c(nc2)C)CC1)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1C(=O)N1CCc2c(C1)cnc(c2CNC(=O)CN1CCCCC1)C
• InChI: InChI=1S/C25H32N4O2S/c1-18-22(15-27-24(30)17-28-11-6-3-7-12-28)20-10-13-29(16-19(20)14-26-18)25(31)21-8-4-5-9-23(21)32-2/h4-5,8-9,14H,3,6-7,10-13,15-17H2,1-2H3,(H,27,30)
• InChIKey: DBGBWSFIPIRRTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.890594
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.07426269
• LogD (pH = 7.4): 1.8495778
• Log P: 2.2639945
• 摩尔折射率: 131.5337 cm^3
• 极化性: 50.033627 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.51
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5