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

• ChemBase编号: 340595
• 分子式: C25H38N4O2
• 平均质量: 426.59482
• 单一同位素质量: 426.29947648
• SMILES: C1(C(C1C(=O)N1Cc2c(c(CNC(=O)CN3CCCCC3)c(nc2)C)CC1)(C)C)(C)C
• Canonical SMILES: O=C(CN1CCCCC1)NCc1c(C)ncc2c1CCN(C2)C(=O)C1C(C1(C)C)(C)C
• InChI: InChI=1S/C25H38N4O2/c1-17-20(14-27-21(30)16-28-10-7-6-8-11-28)19-9-12-29(15-18(19)13-26-17)23(31)22-24(2,3)25(22,4)5/h13,22H,6-12,14-16H2,1-5H3,(H,27,30)
• InChIKey: FJPPNRSCANRPJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-methyl-7-(2,2,3,3-tetramethylcyclopropanecarbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(piperidin-1-yl)acetamide
• IUPAC传统名: N-{[3-methyl-7-(2,2,3,3-tetramethylcyclopropanecarbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2-(piperidin-1-yl)acetamide
• 别名: N-({3-methyl-7-[(2,2,3,3-tetramethylcyclopropyl)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: 14.9457
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4542211
• LogD (pH = 7.4): 1.3211118
• Log P: 1.7355314
• 摩尔折射率: 123.5509 cm^3
• 极化性: 47.930744 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 2.93
• LOG S: -3.5
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5