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

• ChemBase编号: 827691
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(=O)c2cnc(N3CC(C3)O)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)N1CC(C1)O)C
• InChI: InChI=1S/C19H27N3O3/c1-13(2)8-17(24)15-4-3-7-21(10-15)19(25)14-5-6-18(20-9-14)22-11-16(23)12-22/h5-6,9,13,15-16,23H,3-4,7-8,10-12H2,1-2H3
• InChIKey: JHNYHHNJCSLNSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.8666242
• LogD (pH = 7.4): 1.9438878
• Log P: 1.9449745
• 摩尔折射率: 97.064 cm^3
• 极化性: 36.59767 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.760508
• 质子受体: 5

Provided by Chembridge

• 质子供体: 1
• Log P: -0.08
• LOG S: -2.96
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4