2-[3-({3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}methyl)phenoxy]acetic acid

• ChemBase编号: 506504
• 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(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: OC(=O)COc1cccc(c1)CN1CCCC(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C22H26FNO3/c23-20-10-8-17(9-11-20)6-7-18-4-2-12-24(14-18)15-19-3-1-5-21(13-19)27-16-22(25)26/h1,3,5,8-11,13,18H,2,4,6-7,12,14-16H2,(H,25,26)
• InChIKey: BUTSQIOCRDTPOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}methyl)phenoxy]acetic acid
• IUPAC传统名: 3-({3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}methyl)phenoxyacetic acid
• 别名: [3-({3-[2-(4-fluorophenyl)ethyl]-1-piperidinyl}methyl)phenoxy]acetic acid

理论计算性质

JChem

• Acid pKa: 3.3918638
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8825697
• LogD (pH = 7.4): 1.8797643
• Log P: 1.884326
• 摩尔折射率: 103.2755 cm^3
• 极化性: 39.896458 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