1-[1-(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)piperidin-3-yl]-3-methylbutan-1-one

• ChemBase编号: 476111
• 分子式: C20H24FNO3
• 平均质量: 345.4078632
• 单一同位素质量: 345.17402185
• SMILES: c1(C(=O)N2CC(C(=O)CC(C)C)CCC2)oc2c(c1C)cccc2F
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1oc2c(c1C)cccc2F)C
• InChI: InChI=1S/C20H24FNO3/c1-12(2)10-17(23)14-6-5-9-22(11-14)20(24)18-13(3)15-7-4-8-16(21)19(15)25-18/h4,7-8,12,14H,5-6,9-11H2,1-3H3
• InChIKey: UKWOLWCTCNNMKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)piperidin-3-yl]-3-methylbutan-1-one
• IUPAC传统名: 1-[1-(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)piperidin-3-yl]-3-methylbutan-1-one
• 别名: 1-{1-[(7-fluoro-3-methyl-1-benzofuran-2-yl)carbonyl]-3-piperidinyl}-3-methyl-1-butanone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9972534
• LogD (pH = 7.4): 3.9972534
• Log P: 3.9972534
• 摩尔折射率: 94.4615 cm^3
• 极化性: 36.73461 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.06
• LOG S: -5.05
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 3