2-(4-{[3-(2,5-difluorobenzoyl)piperidin-1-yl]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 384881
• 分子式: C21H23F2NO3
• 平均质量: 375.4090264
• 单一同位素质量: 375.16460004
• SMILES: c1(C(=O)C2CN(Cc3ccc(cc3)OCCO)CCC2)c(ccc(c1)F)F
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCCC(C1)C(=O)c1cc(F)ccc1F
• InChI: InChI=1S/C21H23F2NO3/c22-17-5-8-20(23)19(12-17)21(26)16-2-1-9-24(14-16)13-15-3-6-18(7-4-15)27-11-10-25/h3-8,12,16,25H,1-2,9-11,13-14H2
• InChIKey: VXVBTUJIGFHJIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(2,5-difluorobenzoyl)piperidin-1-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(4-{[3-(2,5-difluorobenzoyl)piperidin-1-yl]methyl}phenoxy)ethanol
• 别名: (2,5-difluorophenyl){1-[4-(2-hydroxyethoxy)benzyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 14.934762
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4816065
• LogD (pH = 7.4): 3.055263
• Log P: 3.3355303
• 摩尔折射率: 99.834 cm^3
• 极化性: 37.991783 Å^3
• 极化表面积: 49.77 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: 4
• 质子供体: 1
• Log P: 3.12
• LOG S: -3.65
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7