3-[2-(2-fluorophenyl)ethyl]-1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidine

• ChemBase编号: 455624
• 分子式: C18H24FN3
• 平均质量: 301.4016632
• 单一同位素质量: 301.195426
• SMILES: c1(n(ccn1)C)CN1CC(CCc2c(F)cccc2)CCC1
• Canonical SMILES: Fc1ccccc1CCC1CCCN(C1)Cc1nccn1C
• InChI: InChI=1S/C18H24FN3/c1-21-12-10-20-18(21)14-22-11-4-5-15(13-22)8-9-16-6-2-3-7-17(16)19/h2-3,6-7,10,12,15H,4-5,8-9,11,13-14H2,1H3
• InChIKey: YKGSEAOBZDKCQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-fluorophenyl)ethyl]-1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidine
• IUPAC传统名: 3-[2-(2-fluorophenyl)ethyl]-1-[(1-methylimidazol-2-yl)methyl]piperidine
• 别名: 3-[2-(2-fluorophenyl)ethyl]-1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidine

理论计算性质

Provided by Chembridge

• LOG S: -3.94
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 3.62

JChem

• 摩尔折射率: 87.9062 cm^3
• 极化性: 33.59887 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3424784
• LogD (pH = 7.4): 2.960887
• Log P: 3.4739974