5-{[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl}-2-methoxyphenol

• ChemBase编号: 392093
• 分子式: C21H24FNO4
• 平均质量: 373.4179632
• 单一同位素质量: 373.16893647
• SMILES: c1(C(=O)C2CN(Cc3cc(c(cc3)OC)O)CCC2)c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1O)CN1CCCC(C1)C(=O)c1cc(F)ccc1OC
• InChI: InChI=1S/C21H24FNO4/c1-26-19-8-6-16(22)11-17(19)21(25)15-4-3-9-23(13-15)12-14-5-7-20(27-2)18(24)10-14/h5-8,10-11,15,24H,3-4,9,12-13H2,1-2H3
• InChIKey: BWELJOVEKZRXAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.85283
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8388689
• LogD (pH = 7.4): 3.2512872
• Log P: 3.4216938
• 摩尔折射率: 101.7694 cm^3
• 极化性: 38.974014 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.72
• LOG S: -3.23
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4