1,6-dimethyl-N-[2-(1-methylpiperidin-3-yl)ethyl]-4-oxo-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 700561
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(c(=O)c2c(n(c1)C)ccc(c2)C)C(=O)NCCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCNC(=O)c1cn(C)c2c(c1=O)cc(cc2)C
• InChI: InChI=1S/C20H27N3O2/c1-14-6-7-18-16(11-14)19(24)17(13-23(18)3)20(25)21-9-8-15-5-4-10-22(2)12-15/h6-7,11,13,15H,4-5,8-10,12H2,1-3H3,(H,21,25)
• InChIKey: DOUXDMVBZUZLME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,6-dimethyl-N-[2-(1-methylpiperidin-3-yl)ethyl]-4-oxo-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: 1,6-dimethyl-N-[2-(1-methylpiperidin-3-yl)ethyl]-4-oxoquinoline-3-carboxamide
• 别名: 1,6-dimethyl-N-[2-(1-methylpiperidin-3-yl)ethyl]-4-oxo-1,4-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.454478
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.79628736
• LogD (pH = 7.4): 0.90643775
• Log P: 2.235236
• 摩尔折射率: 101.958 cm^3
• 极化性: 38.25371 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 1.57
• LOG S: -3.03
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 4