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

• ChemBase编号: 535952
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1(C(=O)c2cnc(NC3CC3)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)NC1CC1)C
• InChI: InChI=1S/C19H27N3O2/c1-13(2)10-17(23)15-4-3-9-22(12-15)19(24)14-5-8-18(20-11-14)21-16-6-7-16/h5,8,11,13,15-16H,3-4,6-7,9-10,12H2,1-2H3,(H,20,21)
• InChIKey: CSPQGUMPSNQZQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.919195
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4569163
• LogD (pH = 7.4): 2.5753746
• Log P: 2.5771332
• 摩尔折射率: 96.0469 cm^3
• 极化性: 35.96075 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.29
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6