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

• ChemBase编号: 528317
• 分子式: C27H32N4O3
• 平均质量: 460.56798
• 单一同位素质量: 460.2474409
• SMILES: C1(C(=O)N2Cc3c(c(CNC(=O)CN4CCCCC4)c(nc3)C)CC2)c2c(C(=O)C1)cccc2
• Canonical SMILES: O=C(CN1CCCCC1)NCc1c(C)ncc2c1CCN(C2)C(=O)C1CC(=O)c2c1cccc2
• InChI: InChI=1S/C27H32N4O3/c1-18-24(15-29-26(33)17-30-10-5-2-6-11-30)20-9-12-31(16-19(20)14-28-18)27(34)23-13-25(32)22-8-4-3-7-21(22)23/h3-4,7-8,14,23H,2,5-6,9-13,15-17H2,1H3,(H,29,33)
• InChIKey: CPFMGAVGYUYAKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-methyl-7-(3-oxo-2,3-dihydro-1H-indene-1-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-(3-oxo-1,2-dihydroindene-1-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2-(piperidin-1-yl)acetamide
• 别名: N-({3-methyl-7-[(3-oxo-2,3-dihydro-1H-inden-1-yl)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: 14.254266
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1255023
• LogD (pH = 7.4): 0.6498296
• Log P: 1.064249
• 摩尔折射率: 131.4262 cm^3
• 极化性: 50.209366 Å^3
• 极化表面积: 82.61 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: 3.12
• LOG S: -3.63
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5