N,2,3,6-tetramethyl-N-[2-(2-oxopiperidin-1-yl)ethyl]quinoline-4-carboxamide

• ChemBase编号: 683282
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(c2c(nc(c1C)C)ccc(c2)C)C(=O)N(CCN1C(=O)CCCC1)C
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)N(CCN1CCCCC1=O)C)c(c(n2)C)C
• InChI: InChI=1S/C21H27N3O2/c1-14-8-9-18-17(13-14)20(15(2)16(3)22-18)21(26)23(4)11-12-24-10-6-5-7-19(24)25/h8-9,13H,5-7,10-12H2,1-4H3
• InChIKey: HEXHQPMRKNKCEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,3,6-tetramethyl-N-[2-(2-oxopiperidin-1-yl)ethyl]quinoline-4-carboxamide
• IUPAC传统名: N,2,3,6-tetramethyl-N-[2-(2-oxopiperidin-1-yl)ethyl]quinoline-4-carboxamide
• 别名: N,2,3,6-tetramethyl-N-[2-(2-oxo-1-piperidinyl)ethyl]-4-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4920125
• LogD (pH = 7.4): 2.5040605
• Log P: 2.5042164
• 摩尔折射率: 103.3116 cm^3
• 极化性: 40.285145 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 2.17
• LOG S: -3.63
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4