6-ethyl-2-methyl-4-[2-(pyridin-3-yl)piperidine-1-carbonyl]quinoline

• ChemBase编号: 580032
• 分子式: C23H25N3O
• 平均质量: 359.4641
• 单一同位素质量: 359.19976244
• SMILES: C(=O)(N1C(c2cnccc2)CCCC1)c1c2c(nc(c1)C)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C23H25N3O/c1-3-17-9-10-21-19(14-17)20(13-16(2)25-21)23(27)26-12-5-4-8-22(26)18-7-6-11-24-15-18/h6-7,9-11,13-15,22H,3-5,8,12H2,1-2H3
• InChIKey: FKMNMIPDOUSSSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-methyl-4-[2-(pyridin-3-yl)piperidine-1-carbonyl]quinoline
• IUPAC传统名: 6-ethyl-2-methyl-4-[2-(pyridin-3-yl)piperidine-1-carbonyl]quinoline
• 别名: 6-ethyl-2-methyl-4-{[2-(3-pyridinyl)-1-piperidinyl]carbonyl}quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8617857
• LogD (pH = 7.4): 3.934173
• Log P: 3.935187
• 摩尔折射率: 107.3527 cm^3
• 极化性: 42.35805 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.06
• LOG S: -3.13
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3