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

• ChemBase编号: 469062
• 分子式: C27H36N4O3
• 平均质量: 464.59974
• 单一同位素质量: 464.27874103
• SMILES: N1(C(=O)CCc2c(OC)cccc2)Cc2c(c(CNC(=O)CN3CCCCC3)c(nc2)C)CC1
• Canonical SMILES: COc1ccccc1CCC(=O)N1CCc2c(C1)cnc(c2CNC(=O)CN1CCCCC1)C
• InChI: InChI=1S/C27H36N4O3/c1-20-24(17-29-26(32)19-30-13-6-3-7-14-30)23-12-15-31(18-22(23)16-28-20)27(33)11-10-21-8-4-5-9-25(21)34-2/h4-5,8-9,16H,3,6-7,10-15,17-19H2,1-2H3,(H,29,32)
• InChIKey: NVKMHWLOKSWSQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[3-(2-methoxyphenyl)propanoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(piperidin-1-yl)acetamide
• IUPAC传统名: N-({7-[3-(2-methoxyphenyl)propanoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-(piperidin-1-yl)acetamide
• 别名: N-({7-[3-(2-methoxyphenyl)propanoyl]-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: 15.188582
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.28691205
• LogD (pH = 7.4): 1.4884208
• Log P: 1.90284
• 摩尔折射率: 133.8904 cm^3
• 极化性: 51.562977 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.99
• LOG S: -4.15
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 7