2-[3-({3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}methyl)phenoxy]acetic acid

• ChemBase编号: 545613
• 分子式: C22H26FNO3
• 平均质量: 371.4451432
• 单一同位素质量: 371.18967192
• SMILES: N1(Cc2cc(OCC(=O)O)ccc2)CC(CCc2c(F)cccc2)CCC1
• Canonical SMILES: OC(=O)COc1cccc(c1)CN1CCCC(C1)CCc1ccccc1F
• InChI: InChI=1S/C22H26FNO3/c23-21-9-2-1-7-19(21)11-10-17-6-4-12-24(14-17)15-18-5-3-8-20(13-18)27-16-22(25)26/h1-3,5,7-9,13,17H,4,6,10-12,14-16H2,(H,25,26)
• InChIKey: MPBGUELMFNHDSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}methyl)phenoxy]acetic acid
• IUPAC传统名: 3-({3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}methyl)phenoxyacetic acid
• 别名: [3-({3-[2-(2-fluorophenyl)ethyl]-1-piperidinyl}methyl)phenoxy]acetic acid

理论计算性质

JChem

• Acid pKa: 3.3919342
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8826671
• LogD (pH = 7.4): 1.8780184
• Log P: 1.884372
• 摩尔折射率: 103.2755 cm^3
• 极化性: 39.8982 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.4
• LOG S: -7.74
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 8