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

• ChemBase编号: 483879
• 分子式: C20H23F2NO
• 平均质量: 331.3995264
• 单一同位素质量: 331.1747708
• SMILES: N1(Cc2cc(O)ccc2)CC(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: Oc1cccc(c1)CN1CCCC(C1)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H23F2NO/c21-19-9-8-15(12-20(19)22)6-7-16-4-2-10-23(13-16)14-17-3-1-5-18(24)11-17/h1,3,5,8-9,11-12,16,24H,2,4,6-7,10,13-14H2
• InChIKey: GCYCYAPRMBUXMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.58477
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9724488
• LogD (pH = 7.4): 3.5930626
• Log P: 4.70881
• 摩尔折射率: 92.925 cm^3
• 极化性: 35.279835 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.5
• LOG S: -3.87
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 5