3-[2-(2,4-difluorophenyl)ethyl]-1-(1H-imidazol-4-ylmethyl)piperidine

• ChemBase编号: 764713
• 分子式: C17H21F2N3
• 平均质量: 305.3655464
• 单一同位素质量: 305.17035413
• SMILES: n1c(c[nH]c1)CN1CC(CCc2c(cc(cc2)F)F)CCC1
• Canonical SMILES: Fc1ccc(c(c1)F)CCC1CCCN(C1)Cc1c[nH]cn1
• InChI: InChI=1S/C17H21F2N3/c18-15-6-5-14(17(19)8-15)4-3-13-2-1-7-22(10-13)11-16-9-20-12-21-16/h5-6,8-9,12-13H,1-4,7,10-11H2,(H,20,21)
• InChIKey: WGHPBRKOKWRHRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,4-difluorophenyl)ethyl]-1-(1H-imidazol-4-ylmethyl)piperidine
• IUPAC传统名: 3-[2-(2,4-difluorophenyl)ethyl]-1-(1H-imidazol-4-ylmethyl)piperidine
• 别名: 3-[2-(2,4-difluorophenyl)ethyl]-1-(1H-imidazol-4-ylmethyl)piperidine

理论计算性质

JChem

• Acid pKa: 12.9086485
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0356296
• LogD (pH = 7.4): 2.6595376
• Log P: 3.4013286
• 摩尔折射率: 83.3767 cm^3
• 极化性: 31.515759 Å^3
• 极化表面积: 31.92 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: 3.75
• LOG S: -3.72
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 5