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

• ChemBase编号: 320930
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: N1(C(=O)CN2CCCCC2)Cc2c(c(CNC(=O)c3occc3)c(nc2)C)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1ccco1)C)CN1CCCCC1
• InChI: InChI=1S/C22H28N4O3/c1-16-19(13-24-22(28)20-6-5-11-29-20)18-7-10-26(14-17(18)12-23-16)21(27)15-25-8-3-2-4-9-25/h5-6,11-12H,2-4,7-10,13-15H2,1H3,(H,24,28)
• InChIKey: WLLFSMNSYJLIIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methyl-7-[2-(piperidin-1-yl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)furan-2-carboxamide
• IUPAC传统名: N-({3-methyl-7-[2-(piperidin-1-yl)acetyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)furan-2-carboxamide
• 别名: N-{[3-methyl-7-(1-piperidinylacetyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 13.937312
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6539419
• LogD (pH = 7.4): 0.17262655
• Log P: 0.6960239
• 摩尔折射率: 111.1657 cm^3
• 极化性: 42.034676 Å^3
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.33
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 5