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

• ChemBase编号: 409915
• 分子式: C24H26N2O3
• 平均质量: 390.47484
• 单一同位素质量: 390.1943427
• SMILES: N1(C(=O)c2cnc(c3oc4c(c3)cccc4)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)c1cc2c(o1)cccc2)C
• InChI: InChI=1S/C24H26N2O3/c1-16(2)12-21(27)19-7-5-11-26(15-19)24(28)18-9-10-20(25-14-18)23-13-17-6-3-4-8-22(17)29-23/h3-4,6,8-10,13-14,16,19H,5,7,11-12,15H2,1-2H3
• InChIKey: LMECVLYJUBBLSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.926075
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.1565204
• LogD (pH = 7.4): 4.1565332
• Log P: 4.1565332
• 摩尔折射率: 111.8112 cm^3
• 极化性: 45.392265 Å^3
• 极化表面积: 63.41 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: 3.24
• LOG S: -4.81
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 5