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

• ChemBase编号: 587293
• 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(nccc4)cc3)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)c1ccc2c(c1)cccn2)C
• InChI: InChI=1S/C25H27N3O2/c1-17(2)13-24(29)21-6-4-12-28(16-21)25(30)20-8-10-23(27-15-20)19-7-9-22-18(14-19)5-3-11-26-22/h3,5,7-11,14-15,17,21H,4,6,12-13,16H2,1-2H3
• InChIKey: VBXHKNUPFLATMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.924353
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.2073183
• LogD (pH = 7.4): 4.2347026
• Log P: 4.2350636
• 摩尔折射率: 117.0139 cm^3
• 极化性: 47.64561 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: 2.55
• LOG S: -4.3
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 5