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

• ChemBase编号: 411966
• 分子式: C18H24FN3
• 平均质量: 301.4016632
• 单一同位素质量: 301.195426
• SMILES: c1(c(nc[nH]1)C)CN1CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)Cc1[nH]cnc1C
• InChI: InChI=1S/C18H24FN3/c1-14-18(21-13-20-14)12-22-10-2-3-16(11-22)5-4-15-6-8-17(19)9-7-15/h6-9,13,16H,2-5,10-12H2,1H3,(H,20,21)
• InChIKey: RKWZTTIYUVFVMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 3.36
• LOG S: -3.26
• 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

JChem

• 摩尔折射率: 88.1515 cm^3
• 极化性: 33.601337 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: 14.055679
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.03562869
• LogD (pH = 7.4): 1.8530415
• Log P: 3.228526