4-[(1E)-3-[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]prop-1-en-1-yl]-2-methoxyphenol

• ChemBase编号: 345370
• 分子式: C23H26FNO4
• 平均质量: 399.4552432
• 单一同位素质量: 399.18458654
• SMILES: c1(C(=O)C2CN(C/C=C/c3cc(c(cc3)O)OC)CCC2)c(ccc(c1)F)OC
• Canonical SMILES: COc1cc(/C=C/CN2CCCC(C2)C(=O)c2cc(F)ccc2OC)ccc1O
• InChI: InChI=1S/C23H26FNO4/c1-28-21-10-8-18(24)14-19(21)23(27)17-6-4-12-25(15-17)11-3-5-16-7-9-20(26)22(13-16)29-2/h3,5,7-10,13-14,17,26H,4,6,11-12,15H2,1-2H3/b5-3+
• InChIKey: SHJICXKSKFJCDK-HWKANZROSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1E)-3-[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]prop-1-en-1-yl]-2-methoxyphenol
• IUPAC传统名: 4-[(1E)-3-[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]prop-1-en-1-yl]-2-methoxyphenol
• 别名: (5-fluoro-2-methoxyphenyl){1-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propen-1-yl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 9.993227
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.173654
• LogD (pH = 7.4): 3.74821
• Log P: 4.0316095
• 摩尔折射率: 112.088 cm^3
• 极化性: 42.478504 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.36
• LOG S: -4.23
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5