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

• ChemBase编号: 688813
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(=O)c2cnc(NCc3cocc3)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)NCc1cocc1)C
• InChI: InChI=1S/C21H27N3O3/c1-15(2)10-19(25)18-4-3-8-24(13-18)21(26)17-5-6-20(23-12-17)22-11-16-7-9-27-14-16/h5-7,9,12,14-15,18H,3-4,8,10-11,13H2,1-2H3,(H,22,23)
• InChIKey: YXYSABZJJZEYMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 18.896053
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.859368
• LogD (pH = 7.4): 2.974584
• Log P: 2.9762874
• 摩尔折射率: 105.9617 cm^3
• 极化性: 39.46983 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.87
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 7