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

• ChemBase编号: 367909
• 分子式: C28H35N5O2
• 平均质量: 473.6098
• 单一同位素质量: 473.27907539
• SMILES: N1(C(=O)CCc2c[nH]c3c2cccc3)Cc2c(c(CNC(=O)CN3CCCCC3)c(nc2)C)CC1
• Canonical SMILES: O=C(CN1CCCCC1)NCc1c(C)ncc2c1CCN(C2)C(=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C28H35N5O2/c1-20-25(17-31-27(34)19-32-12-5-2-6-13-32)23-11-14-33(18-22(23)16-29-20)28(35)10-9-21-15-30-26-8-4-3-7-24(21)26/h3-4,7-8,15-16,30H,2,5-6,9-14,17-19H2,1H3,(H,31,34)
• InChIKey: GFVQMIQSSDXCNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[3-(1H-indol-3-yl)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-(1H-indol-3-yl)propanoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-(piperidin-1-yl)acetamide
• 别名: N-({7-[3-(1H-indol-3-yl)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: 15.151179
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.030478805
• LogD (pH = 7.4): 1.7448541
• Log P: 2.1592734
• 摩尔折射率: 138.5137 cm^3
• 极化性: 54.25968 Å^3
• 极化表面积: 81.33 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: 2
• Log P: 2.07
• LOG S: -4.88
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 7