N-(2-{1-[(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperidin-3-yl}ethyl)acetamide

• ChemBase编号: 865316
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN1CC(CCNC(=O)C)CCC1
• Canonical SMILES: CC(=O)NCCC1CCCN(C1)Cc1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C20H27N3O2/c1-15(24)21-10-9-16-6-5-11-23(13-16)14-18-12-17-7-3-4-8-19(17)22(2)20(18)25/h3-4,7-8,12,16H,5-6,9-11,13-14H2,1-2H3,(H,21,24)
• InChIKey: JYIZJAIGGADJTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{1-[(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperidin-3-yl}ethyl)acetamide
• IUPAC传统名: N-(2-{1-[(1-methyl-2-oxoquinolin-3-yl)methyl]piperidin-3-yl}ethyl)acetamide
• 别名: N-(2-{1-[(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperidin-3-yl}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.664707
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9552481
• LogD (pH = 7.4): -0.33934087
• Log P: 1.2199281
• 摩尔折射率: 100.4983 cm^3
• 极化性: 38.413353 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.29
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 5