2-ethoxy-6-{[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl}phenol

• ChemBase编号: 433099
• 分子式: C22H26FNO4
• 平均质量: 387.4445432
• 单一同位素质量: 387.18458654
• SMILES: c1(C(=O)C2CN(Cc3c(c(OCC)ccc3)O)CCC2)c(ccc(c1)F)OC
• Canonical SMILES: CCOc1cccc(c1O)CN1CCCC(C1)C(=O)c1cc(F)ccc1OC
• InChI: InChI=1S/C22H26FNO4/c1-3-28-20-8-4-6-16(22(20)26)14-24-11-5-7-15(13-24)21(25)18-12-17(23)9-10-19(18)27-2/h4,6,8-10,12,15,26H,3,5,7,11,13-14H2,1-2H3
• InChIKey: SCXFMSMUQOAPRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-6-{[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl}phenol
• IUPAC传统名: 2-ethoxy-6-{[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl}phenol
• 别名: [1-(3-ethoxy-2-hydroxybenzyl)-3-piperidinyl](5-fluoro-2-methoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 9.263753
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1996078
• LogD (pH = 7.4): 2.9579706
• Log P: 3.4798675
• 摩尔折射率: 106.518 cm^3
• 极化性: 40.8107 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: 4.2
• LOG S: -3.81
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4