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

• ChemBase编号: 453465
• 分子式: C22H25F2NO3
• 平均质量: 389.4356064
• 单一同位素质量: 389.18025011
• SMILES: N1(Cc2cc(OCC(=O)O)ccc2)CC(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: OC(=O)COc1cccc(c1)CN1CCCC(C1)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C22H25F2NO3/c23-20-9-8-16(12-21(20)24)6-7-17-4-2-10-25(13-17)14-18-3-1-5-19(11-18)28-15-22(26)27/h1,3,5,8-9,11-12,17H,2,4,6-7,10,13-15H2,(H,26,27)
• InChIKey: YBHWTONXWGDMGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.391899
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.025317
• LogD (pH = 7.4): 2.0216506
• Log P: 2.0270493
• 摩尔折射率: 103.4919 cm^3
• 极化性: 39.590935 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: 4.36
• LOG S: -7.83
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 8