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

• ChemBase编号: 331091
• 分子式: C27H34N4O2
• 平均质量: 446.58446
• 单一同位素质量: 446.26817635
• SMILES: C1(C(=O)N2Cc3c(c(CNC(=O)CN4CCCCC4)c(nc3)C)CC2)(CC1)c1ccccc1
• Canonical SMILES: O=C(CN1CCCCC1)NCc1c(C)ncc2c1CCN(C2)C(=O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C27H34N4O2/c1-20-24(17-29-25(32)19-30-13-6-3-7-14-30)23-10-15-31(18-21(23)16-28-20)26(33)27(11-12-27)22-8-4-2-5-9-22/h2,4-5,8-9,16H,3,6-7,10-15,17-19H2,1H3,(H,29,32)
• InChIKey: JKSVVEZFVQXFEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.136347
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.06146614
• LogD (pH = 7.4): 1.8367982
• Log P: 2.2512174
• 摩尔折射率: 130.0995 cm^3
• 极化性: 50.158142 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 4.06
• LOG S: -4.08
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6