4-{2-[1-(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)piperidin-2-yl]ethyl}phenol

• ChemBase编号: 650881
• 分子式: C23H24FNO3
• 平均质量: 381.4399632
• 单一同位素质量: 381.17402185
• SMILES: c1(C(=O)N2C(CCc3ccc(cc3)O)CCCC2)oc2c(c1C)cccc2F
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)c1oc2c(c1C)cccc2F
• InChI: InChI=1S/C23H24FNO3/c1-15-19-6-4-7-20(24)22(19)28-21(15)23(27)25-14-3-2-5-17(25)11-8-16-9-12-18(26)13-10-16/h4,6-7,9-10,12-13,17,26H,2-3,5,8,11,14H2,1H3
• InChIKey: VOVSBAWVPAQIAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[1-(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)piperidin-2-yl]ethyl}phenol
• IUPAC传统名: 4-{2-[1-(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)piperidin-2-yl]ethyl}phenol
• 别名: 4-(2-{1-[(7-fluoro-3-methyl-1-benzofuran-2-yl)carbonyl]-2-piperidinyl}ethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.505603
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.0707145
• LogD (pH = 7.4): 5.0673842
• Log P: 5.070757
• 摩尔折射率: 106.6677 cm^3
• 极化性: 41.324875 Å^3
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.86
• LOG S: -6.46
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 4