3-[1-(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)piperidine-3-carbonyl]pyridine

• ChemBase编号: 492570
• 分子式: C21H19FN2O3
• 平均质量: 366.3855632
• 单一同位素质量: 366.1379707
• SMILES: c1(C(=O)N2CC(C(=O)c3cnccc3)CCC2)oc2c(c1C)cccc2F
• Canonical SMILES: O=C(c1oc2c(c1C)cccc2F)N1CCCC(C1)C(=O)c1cccnc1
• InChI: InChI=1S/C21H19FN2O3/c1-13-16-7-2-8-17(22)20(16)27-19(13)21(26)24-10-4-6-15(12-24)18(25)14-5-3-9-23-11-14/h2-3,5,7-9,11,15H,4,6,10,12H2,1H3
• InChIKey: PHQNGGHGLRDNTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)piperidine-3-carbonyl]pyridine
• IUPAC传统名: 3-[1-(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)piperidine-3-carbonyl]pyridine
• 别名: {1-[(7-fluoro-3-methyl-1-benzofuran-2-yl)carbonyl]-3-piperidinyl}(3-pyridinyl)methanone

理论计算性质

JChem

• Acid pKa: 15.842986
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7645395
• LogD (pH = 7.4): 2.771975
• Log P: 2.772071
• 摩尔折射率: 98.7941 cm^3
• 极化性: 38.051437 Å^3
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.3
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 3