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

• ChemBase编号: 330120
• 分子式: C28H32N4O3
• 平均质量: 472.57868
• 单一同位素质量: 472.2474409
• SMILES: N1(C(=O)c2cc(c3occc3)ccc2)Cc2c(c(CNC(=O)CN3CCCCC3)c(nc2)C)CC1
• Canonical SMILES: O=C(CN1CCCCC1)NCc1c(C)ncc2c1CCN(C2)C(=O)c1cccc(c1)c1ccco1
• InChI: InChI=1S/C28H32N4O3/c1-20-25(17-30-27(33)19-31-11-3-2-4-12-31)24-10-13-32(18-23(24)16-29-20)28(34)22-8-5-7-21(15-22)26-9-6-14-35-26/h5-9,14-16H,2-4,10-13,17-19H2,1H3,(H,30,33)
• InChIKey: FXUNRVZUBMISGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[3-(furan-2-yl)benzoyl]-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-(furan-2-yl)benzoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-(piperidin-1-yl)acetamide
• 别名: N-({7-[3-(2-furyl)benzoyl]-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: 15.062574
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1535175
• LogD (pH = 7.4): 1.9288331
• Log P: 2.3432493
• 摩尔折射率: 136.3019 cm^3
• 极化性: 52.963238 Å^3
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.69
• LOG S: -5.16
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 6