3-methyl-1-{1-[6-(quinolin-5-yl)pyridine-3-carbonyl]piperidin-3-yl}butan-1-one

• ChemBase编号: 539386
• 分子式: C25H27N3O2
• 平均质量: 401.50078
• 单一同位素质量: 401.21032712
• SMILES: N1(C(=O)c2cnc(c3c4c(nccc4)ccc3)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)c1cccc2c1cccn2)C
• InChI: InChI=1S/C25H27N3O2/c1-17(2)14-24(29)19-6-5-13-28(16-19)25(30)18-10-11-23(27-15-18)20-7-3-9-22-21(20)8-4-12-26-22/h3-4,7-12,15,17,19H,5-6,13-14,16H2,1-2H3
• InChIKey: LXLLOXULQSABFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-{1-[6-(quinolin-5-yl)pyridine-3-carbonyl]piperidin-3-yl}butan-1-one
• IUPAC传统名: 3-methyl-1-{1-[6-(quinolin-5-yl)pyridine-3-carbonyl]piperidin-3-yl}butan-1-one
• 别名: 3-methyl-1-{1-[(6-quinolin-5-ylpyridin-3-yl)carbonyl]piperidin-3-yl}butan-1-one

理论计算性质

JChem

• Acid pKa: 19.924551
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.212595
• LogD (pH = 7.4): 4.2347727
• Log P: 4.2350636
• 摩尔折射率: 117.0139 cm^3
• 极化性: 47.649155 Å^3
• 极化表面积: 63.16 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: 4
• 质子供体: 0
• Log P: 2.5
• LOG S: -4.26
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 5