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

• ChemBase编号: 323142
• 分子式: C28H36N4O4
• 平均质量: 492.60984
• 单一同位素质量: 492.27365565
• SMILES: N1(C(=O)CCC(=O)c2ccc(cc2)OC)Cc2c(c(CNC(=O)CN3CCCCC3)c(nc2)C)CC1
• Canonical SMILES: COc1ccc(cc1)C(=O)CCC(=O)N1CCc2c(C1)cnc(c2CNC(=O)CN1CCCCC1)C
• InChI: InChI=1S/C28H36N4O4/c1-20-25(17-30-27(34)19-31-13-4-3-5-14-31)24-12-15-32(18-22(24)16-29-20)28(35)11-10-26(33)21-6-8-23(36-2)9-7-21/h6-9,16H,3-5,10-15,17-19H2,1-2H3,(H,30,34)
• InChIKey: IXGZPECOGFFACD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.59
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 8

JChem

• 质子供体: 1
• LogD (pH = 5.5): -0.9867187
• LogD (pH = 7.4): 0.7886142
• Log P: 1.2030333
• 摩尔折射率: 139.2779 cm^3
• 极化性: 53.462803 Å^3
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 14.872738
• 质子受体: 6