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

• ChemBase编号: 749138
• 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(cc(cc2)F)F)CCC1
• Canonical SMILES: Fc1ccc(c(c1)F)CCC1CCCN(C1)Cc1[nH]cnc1C
• InChI: InChI=1S/C18H23F2N3/c1-13-18(22-12-21-13)11-23-8-2-3-14(10-23)4-5-15-6-7-16(19)9-17(15)20/h6-7,9,12,14H,2-5,8,10-11H2,1H3,(H,21,22)
• InChIKey: IRMCBKDXTASVRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -4.48
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 1
• Log P: 3.97

JChem

• 摩尔折射率: 88.3679 cm^3
• 极化性: 33.276833 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
• Acid pKa: 14.055678
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.3019486
• LogD (pH = 7.4): 2.1501951
• Log P: 3.371228