N-[2-(1-methylpiperidin-3-yl)ethyl]-2-(4-oxo-1,4-dihydroquinolin-1-yl)acetamide

• ChemBase编号: 527534
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1(c2c(c(=O)cc1)cccc2)CC(=O)NCCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCNC(=O)Cn1ccc(=O)c2c1cccc2
• InChI: InChI=1S/C19H25N3O2/c1-21-11-4-5-15(13-21)8-10-20-19(24)14-22-12-9-18(23)16-6-2-3-7-17(16)22/h2-3,6-7,9,12,15H,4-5,8,10-11,13-14H2,1H3,(H,20,24)
• InChIKey: FSRLHLDNLZVYMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methylpiperidin-3-yl)ethyl]-2-(4-oxo-1,4-dihydroquinolin-1-yl)acetamide
• IUPAC传统名: N-[2-(1-methylpiperidin-3-yl)ethyl]-2-(4-oxoquinolin-1-yl)acetamide
• 别名: N-[2-(1-methylpiperidin-3-yl)ethyl]-2-(4-oxoquinolin-1(4H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.664055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7460277
• LogD (pH = 7.4): -0.38870972
• Log P: 1.6125547
• 摩尔折射率: 96.9271 cm^3
• 极化性: 36.49047 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: 0.54
• LOG S: -2.05
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 5