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

• ChemBase编号: 528581
• 分子式: C25H27N3O2
• 平均质量: 401.50078
• 单一同位素质量: 401.21032712
• SMILES: N1(C(=O)c2cnc(c3cc4c(nc3)cccc4)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)c1cnc2c(c1)cccc2)C
• InChI: InChI=1S/C25H27N3O2/c1-17(2)12-24(29)20-7-5-11-28(16-20)25(30)19-9-10-23(26-14-19)21-13-18-6-3-4-8-22(18)27-15-21/h3-4,6,8-10,13-15,17,20H,5,7,11-12,16H2,1-2H3
• InChIKey: FNJDQXLYMSBGBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.924725
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.22887
• LogD (pH = 7.4): 4.234985
• Log P: 4.2350636
• 摩尔折射率: 117.0139 cm^3
• 极化性: 47.649975 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: 2.39
• LOG S: -4.17
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 5