1-(1-{6-[6-(dimethylamino)pyridin-3-yl]pyridine-3-carbonyl}piperidin-3-yl)-3-methylbutan-1-one

• ChemBase编号: 409762
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: N1(C(=O)c2cnc(c3cnc(N(C)C)cc3)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)c1ccc(nc1)N(C)C)C
• InChI: InChI=1S/C23H30N4O2/c1-16(2)12-21(28)19-6-5-11-27(15-19)23(29)18-7-9-20(24-14-18)17-8-10-22(25-13-17)26(3)4/h7-10,13-14,16,19H,5-6,11-12,15H2,1-4H3
• InChIKey: XJRCBZFCAHTVPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{6-[6-(dimethylamino)pyridin-3-yl]pyridine-3-carbonyl}piperidin-3-yl)-3-methylbutan-1-one
• IUPAC传统名: 1-(1-{6-[6-(dimethylamino)pyridin-3-yl]pyridine-3-carbonyl}piperidin-3-yl)-3-methylbutan-1-one
• 别名: 1-(1-{[6'-(dimethylamino)-2,3'-bipyridin-5-yl]carbonyl}piperidin-3-yl)-3-methylbutan-1-one

理论计算性质

JChem

• Acid pKa: 19.92458
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2270515
• LogD (pH = 7.4): 3.5556772
• Log P: 3.5622377
• 摩尔折射率: 115.6778 cm^3
• 极化性: 44.899677 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.81
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 6