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

• ChemBase编号: 528990
• 分子式: C17H21F2N3
• 平均质量: 305.3655464
• 单一同位素质量: 305.17035413
• SMILES: n1c([nH]cc1)CN1CC(CCc2c(cc(cc2)F)F)CCC1
• Canonical SMILES: Fc1ccc(c(c1)F)CCC1CCCN(C1)Cc1ncc[nH]1
• InChI: InChI=1S/C17H21F2N3/c18-15-6-5-14(16(19)10-15)4-3-13-2-1-9-22(11-13)12-17-20-7-8-21-17/h5-8,10,13H,1-4,9,11-12H2,(H,20,21)
• InChIKey: LXCJMCVKFDFMQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.618489
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.473828
• LogD (pH = 7.4): 2.9990969
• Log P: 3.3930233
• 摩尔折射率: 83.2259 cm^3
• 极化性: 31.51653 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: -3.92
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 5