2-ethoxy-4-{[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]methyl}phenol

• ChemBase编号: 543216
• 分子式: C22H26FNO4
• 平均质量: 387.4445432
• 单一同位素质量: 387.18458654
• SMILES: C(=O)(C1CN(Cc2cc(c(cc2)O)OCC)CCC1)c1cc(c(cc1)OC)F
• Canonical SMILES: CCOc1cc(ccc1O)CN1CCCC(C1)C(=O)c1ccc(c(c1)F)OC
• InChI: InChI=1S/C22H26FNO4/c1-3-28-21-11-15(6-8-19(21)25)13-24-10-4-5-17(14-24)22(26)16-7-9-20(27-2)18(23)12-16/h6-9,11-12,17,25H,3-5,10,13-14H2,1-2H3
• InChIKey: QBZVSKIEKHRAGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-4-{[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]methyl}phenol
• IUPAC传统名: 2-ethoxy-4-{[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]methyl}phenol
• 别名: [1-(3-ethoxy-4-hydroxybenzyl)-3-piperidinyl](3-fluoro-4-methoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 9.917964
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.739186
• LogD (pH = 7.4): 3.3945038
• Log P: 3.7785017
• 摩尔折射率: 106.518 cm^3
• 极化性: 40.808395 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: 4.05
• LOG S: -3.84
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4