1-{1-[6-(2,3-dihydro-1-benzofuran-7-yl)pyridine-3-carbonyl]piperidin-3-yl}-3-methylbutan-1-one

• ChemBase编号: 735027
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: N1(C(=O)c2cnc(c3c4OCCc4ccc3)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)c1cccc2c1OCC2)C
• InChI: InChI=1S/C24H28N2O3/c1-16(2)13-22(27)19-6-4-11-26(15-19)24(28)18-8-9-21(25-14-18)20-7-3-5-17-10-12-29-23(17)20/h3,5,7-9,14,16,19H,4,6,10-13,15H2,1-2H3
• InChIKey: HCQQWJQJMUZYFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[6-(2,3-dihydro-1-benzofuran-7-yl)pyridine-3-carbonyl]piperidin-3-yl}-3-methylbutan-1-one
• IUPAC传统名: 1-{1-[6-(2,3-dihydro-1-benzofuran-7-yl)pyridine-3-carbonyl]piperidin-3-yl}-3-methylbutan-1-one
• 别名: 1-(1-{[6-(2,3-dihydro-1-benzofuran-7-yl)pyridin-3-yl]carbonyl}piperidin-3-yl)-3-methylbutan-1-one

理论计算性质

JChem

• Acid pKa: 19.924913
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9593842
• LogD (pH = 7.4): 3.9596229
• Log P: 3.959626
• 摩尔折射率: 112.8654 cm^3
• 极化性: 44.531895 Å^3
• 极化表面积: 59.5 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: 4
• 质子供体: 0
• Log P: 2.31
• LOG S: -4.03
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 5