6-ethyl-N,2-dimethyl-N-[2-(piperidin-1-yl)ethyl]quinoline-4-carboxamide

• ChemBase编号: 356404
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: c1(C(=O)N(CCN2CCCCC2)C)c2c(nc(c1)C)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N(CCN1CCCCC1)C
• InChI: InChI=1S/C21H29N3O/c1-4-17-8-9-20-18(15-17)19(14-16(2)22-20)21(25)23(3)12-13-24-10-6-5-7-11-24/h8-9,14-15H,4-7,10-13H2,1-3H3
• InChIKey: YOHDSUDAYXWXRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N,2-dimethyl-N-[2-(piperidin-1-yl)ethyl]quinoline-4-carboxamide
• IUPAC传统名: 6-ethyl-N,2-dimethyl-N-[2-(piperidin-1-yl)ethyl]quinoline-4-carboxamide
• 别名: 6-ethyl-N,2-dimethyl-N-[2-(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): 0.49889502
• LogD (pH = 7.4): 2.252197
• Log P: 3.3872638
• 摩尔折射率: 103.2459 cm^3
• 极化性: 40.719955 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 3.4
• LOG S: -4.58
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5