6-ethyl-2-methyl-4-{octahydro-1H-pyrido[1,2-a]piperazine-2-carbonyl}quinoline

• ChemBase编号: 455037
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: C(=O)(N1CC2N(CC1)CCCC2)c1c2c(nc(c1)C)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCN2C(C1)CCCC2
• InChI: InChI=1S/C21H27N3O/c1-3-16-7-8-20-18(13-16)19(12-15(2)22-20)21(25)24-11-10-23-9-5-4-6-17(23)14-24/h7-8,12-13,17H,3-6,9-11,14H2,1-2H3
• InChIKey: RYLRKKHDXMNRNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-methyl-4-{octahydro-1H-pyrido[1,2-a]piperazine-2-carbonyl}quinoline
• IUPAC传统名: 6-ethyl-2-methyl-4-{octahydropyrido[1,2-a]piperazine-2-carbonyl}quinoline
• 别名: 2-[(6-ethyl-2-methyl-4-quinolinyl)carbonyl]octahydro-2H-pyrido[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2800763
• LogD (pH = 7.4): 2.921326
• Log P: 3.275506
• 摩尔折射率: 100.9471 cm^3
• 极化性: 39.98137 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.29
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2