1-{1-[6-(4,4-dimethylpiperidin-1-yl)pyridine-3-carbonyl]piperidin-3-yl}-3-methylbutan-1-one

• ChemBase编号: 565927
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: N1(C(=O)c2cnc(N3CCC(CC3)(C)C)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)N1CCC(CC1)(C)C)C
• InChI: InChI=1S/C23H35N3O2/c1-17(2)14-20(27)19-6-5-11-26(16-19)22(28)18-7-8-21(24-15-18)25-12-9-23(3,4)10-13-25/h7-8,15,17,19H,5-6,9-14,16H2,1-4H3
• InChIKey: LUODQGVMYNDHBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[6-(4,4-dimethylpiperidin-1-yl)pyridine-3-carbonyl]piperidin-3-yl}-3-methylbutan-1-one
• IUPAC传统名: 1-{1-[6-(4,4-dimethylpiperidin-1-yl)pyridine-3-carbonyl]piperidin-3-yl}-3-methylbutan-1-one
• 别名: 1-(1-{[6-(4,4-dimethylpiperidin-1-yl)pyridin-3-yl]carbonyl}piperidin-3-yl)-3-methylbutan-1-one

理论计算性质

JChem

• Acid pKa: 19.919302
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.096927
• LogD (pH = 7.4): 4.1830416
• Log P: 4.1842666
• 摩尔折射率: 114.2362 cm^3
• 极化性: 43.32227 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 3.52
• LOG S: -5.02
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5