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

• ChemBase编号: 755164
• 分子式: C28H32N4O4
• 平均质量: 488.57808
• 单一同位素质量: 488.24235552
• SMILES: N1(C(=O)c2oc(cc2)Oc2ccccc2)Cc2c(c(CNC(=O)CN3CCCCC3)c(nc2)C)CC1
• Canonical SMILES: O=C(CN1CCCCC1)NCc1c(C)ncc2c1CCN(C2)C(=O)c1ccc(o1)Oc1ccccc1
• InChI: InChI=1S/C28H32N4O4/c1-20-24(17-30-26(33)19-31-13-6-3-7-14-31)23-12-15-32(18-21(23)16-29-20)28(34)25-10-11-27(36-25)35-22-8-4-2-5-9-22/h2,4-5,8-11,16H,3,6-7,12-15,17-19H2,1H3,(H,30,33)
• InChIKey: GWALIYJDYFISFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.590994
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.09587259
• LogD (pH = 7.4): 1.8711842
• Log P: 2.285602
• 摩尔折射率: 136.6598 cm^3
• 极化性: 52.356228 Å^3
• 极化表面积: 87.91 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: 6
• 质子供体: 1
• Log P: 3.69
• LOG S: -4.64
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 7