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

• ChemBase编号: 697178
• 分子式: C23H25N3O
• 平均质量: 359.4641
• 单一同位素质量: 359.19976244
• SMILES: C(=O)(N1C(c2ncccc2)CCCC1)c1c2c(nc(c1)C)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCCCC1c1ccccn1
• InChI: InChI=1S/C23H25N3O/c1-3-17-10-11-20-18(15-17)19(14-16(2)25-20)23(27)26-13-7-5-9-22(26)21-8-4-6-12-24-21/h4,6,8,10-12,14-15,22H,3,5,7,9,13H2,1-2H3
• InChIKey: NUCVUWCDSAINHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-methyl-4-[2-(pyridin-2-yl)piperidine-1-carbonyl]quinoline
• IUPAC传统名: 6-ethyl-2-methyl-4-[2-(pyridin-2-yl)piperidine-1-carbonyl]quinoline
• 别名: 6-ethyl-2-methyl-4-{[2-(2-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): 4.149801
• LogD (pH = 7.4): 4.168605
• Log P: 4.168848
• 摩尔折射率: 106.9056 cm^3
• 极化性: 42.359005 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