N-[(1-ethyl-1H-imidazol-2-yl)methyl]-1-[3-(4-fluorophenyl)phenyl]piperidin-4-amine

• ChemBase编号: 723581
• 分子式: C23H27FN4
• 平均质量: 378.4856832
• 单一同位素质量: 378.2219751
• SMILES: c1(n(ccn1)CC)CNC1CCN(c2cc(c3ccc(cc3)F)ccc2)CC1
• Canonical SMILES: CCn1ccnc1CNC1CCN(CC1)c1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C23H27FN4/c1-2-27-15-12-25-23(27)17-26-21-10-13-28(14-11-21)22-5-3-4-19(16-22)18-6-8-20(24)9-7-18/h3-9,12,15-16,21,26H,2,10-11,13-14,17H2,1H3
• InChIKey: NPWYVNJBRYZCPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-1-[3-(4-fluorophenyl)phenyl]piperidin-4-amine
• IUPAC传统名: N-[(1-ethylimidazol-2-yl)methyl]-1-[3-(4-fluorophenyl)phenyl]piperidin-4-amine
• 别名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-1-(4'-fluoro-3-biphenylyl)-4-piperidinamine

理论计算性质

JChem

• Log P: 3.7746286
• 摩尔折射率: 112.5353 cm^3
• 极化性: 43.93997 Å^3
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3619039
• LogD (pH = 7.4): 3.040672

Provided by Chembridge

• Log P: 4.13
• LOG S: -4.47
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 2
• 质子供体: 1