3-[2-(2,6-difluorophenyl)ethyl]-1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidine

• ChemBase编号: 833842
• 分子式: C18H23F2N3
• 平均质量: 319.3921264
• 单一同位素质量: 319.18600419
• SMILES: c1(c(nc[nH]1)C)CN1CC(CCc2c(F)cccc2F)CCC1
• Canonical SMILES: Fc1cccc(c1CCC1CCCN(C1)Cc1[nH]cnc1C)F
• InChI: InChI=1S/C18H23F2N3/c1-13-18(22-12-21-13)11-23-9-3-4-14(10-23)7-8-15-16(19)5-2-6-17(15)20/h2,5-6,12,14H,3-4,7-11H2,1H3,(H,21,22)
• InChIKey: NUIUWKDOANKWRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,6-difluorophenyl)ethyl]-1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidine
• IUPAC传统名: 3-[2-(2,6-difluorophenyl)ethyl]-1-[(5-methyl-3H-imidazol-4-yl)methyl]piperidine
• 别名: 3-[2-(2,6-difluorophenyl)ethyl]-1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidine

理论计算性质

JChem

• Acid pKa: 14.055678
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.4046906
• LogD (pH = 7.4): 2.2680635
• Log P: 3.371228
• 摩尔折射率: 88.3679 cm^3
• 极化性: 33.278595 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: 3.97
• LOG S: -4.25
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 5