N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-4-(piperidin-1-ylmethyl)benzamide

• ChemBase编号: 752920
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: C1(NC(=O)c2ccc(CN3CCCCC3)cc2)CC(=O)Nc2c1cccc2
• Canonical SMILES: O=C1CC(NC(=O)c2ccc(cc2)CN2CCCCC2)c2c(N1)cccc2
• InChI: InChI=1S/C22H25N3O2/c26-21-14-20(18-6-2-3-7-19(18)23-21)24-22(27)17-10-8-16(9-11-17)15-25-12-4-1-5-13-25/h2-3,6-11,20H,1,4-5,12-15H2,(H,23,26)(H,24,27)
• InChIKey: USEKOVRMGHKCJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-4-(piperidin-1-ylmethyl)benzamide
• IUPAC传统名: N-(2-oxo-3,4-dihydro-1H-quinolin-4-yl)-4-(piperidin-1-ylmethyl)benzamide
• 别名: N-(2-oxo-1,2,3,4-tetrahydro-4-quinolinyl)-4-(1-piperidinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.58478
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.37406188
• LogD (pH = 7.4): 1.24307
• Log P: 2.7996173
• 摩尔折射率: 108.0039 cm^3
• 极化性: 40.58537 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.64
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4