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

• ChemBase编号: 609560
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: N1(C(=O)c2cnc(NCc3ccccc3)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)NCc1ccccc1)C
• InChI: InChI=1S/C23H29N3O2/c1-17(2)13-21(27)20-9-6-12-26(16-20)23(28)19-10-11-22(25-15-19)24-14-18-7-4-3-5-8-18/h3-5,7-8,10-11,15,17,20H,6,9,12-14,16H2,1-2H3,(H,24,25)
• InChIKey: DKENTFKAODDDFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.02022
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7189522
• LogD (pH = 7.4): 3.8343358
• Log P: 3.836042
• 摩尔折射率: 113.4483 cm^3
• 极化性: 42.594997 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.66
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7