3-methyl-1-{1-[6-(5,6,7,8-tetrahydro-1,6-naphthyridin-6-yl)pyridine-3-carbonyl]piperidin-3-yl}butan-1-one

• ChemBase编号: 593846
• 分子式: C24H30N4O2
• 平均质量: 406.5206
• 单一同位素质量: 406.23687622
• SMILES: N1(C(=O)c2cnc(N3Cc4c(CC3)nccc4)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)N1CCc2c(C1)cccn2)C
• InChI: InChI=1S/C24H30N4O2/c1-17(2)13-22(29)20-6-4-11-28(16-20)24(30)18-7-8-23(26-14-18)27-12-9-21-19(15-27)5-3-10-25-21/h3,5,7-8,10,14,17,20H,4,6,9,11-13,15-16H2,1-2H3
• InChIKey: QPGJRSRPEODSJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-{1-[6-(5,6,7,8-tetrahydro-1,6-naphthyridin-6-yl)pyridine-3-carbonyl]piperidin-3-yl}butan-1-one
• IUPAC传统名: 1-{1-[6-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)pyridine-3-carbonyl]piperidin-3-yl}-3-methylbutan-1-one
• 别名: 1-(1-{[6-(7,8-dihydro-1,6-naphthyridin-6(5H)-yl)pyridin-3-yl]carbonyl}piperidin-3-yl)-3-methylbutan-1-one

理论计算性质

JChem

• Acid pKa: 19.919357
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0836687
• LogD (pH = 7.4): 3.3197649
• Log P: 3.323347
• 摩尔折射率: 118.258 cm^3
• 极化性: 44.571934 Å^3
• 极化表面积: 66.4 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: 1.75
• LOG S: -2.36
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5