2-[3-({3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}methyl)phenoxy]acetic acid

• ChemBase编号: 584776
• 分子式: C22H25F2NO3
• 平均质量: 389.4356064
• 单一同位素质量: 389.18025011
• SMILES: c1(CCC2CN(Cc3cc(OCC(=O)O)ccc3)CCC2)c(F)cccc1F
• Canonical SMILES: OC(=O)COc1cccc(c1)CN1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C22H25F2NO3/c23-20-7-2-8-21(24)19(20)10-9-16-5-3-11-25(13-16)14-17-4-1-6-18(12-17)28-15-22(26)27/h1-2,4,6-8,12,16H,3,5,9-11,13-15H2,(H,26,27)
• InChIKey: APTFIWVETVFUNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}methyl)phenoxy]acetic acid
• IUPAC传统名: 3-({3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}methyl)phenoxyacetic acid
• 别名: [3-({3-[2-(2,6-difluorophenyl)ethyl]-1-piperidinyl}methyl)phenoxy]acetic acid

理论计算性质

JChem

• Acid pKa: 3.39202
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0255315
• LogD (pH = 7.4): 2.0178359
• Log P: 2.0271506
• 摩尔折射率: 103.4919 cm^3
• 极化性: 39.59615 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: 4.49
• LOG S: -7.94
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 8