(2-{[(1-ethyl-1H-imidazol-2-yl)methyl]({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)amino}ethyl)dimethylamine

• ChemBase编号: 703009
• 分子式: C23H36FN5
• 平均质量: 401.5638432
• 单一同位素质量: 401.2954744
• SMILES: c1(n(ccn1)CC)CN(CC1CN(Cc2c(F)cccc2)CCC1)CCN(C)C
• Canonical SMILES: CCn1ccnc1CN(CC1CCCN(C1)Cc1ccccc1F)CCN(C)C
• InChI: InChI=1S/C23H36FN5/c1-4-29-13-11-25-23(29)19-28(15-14-26(2)3)17-20-8-7-12-27(16-20)18-21-9-5-6-10-22(21)24/h5-6,9-11,13,20H,4,7-8,12,14-19H2,1-3H3
• InChIKey: KEJJSGLBVAWECQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{[(1-ethyl-1H-imidazol-2-yl)methyl]({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)amino}ethyl)dimethylamine
• IUPAC传统名: (2-{[(1-ethylimidazol-2-yl)methyl]({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)amino}ethyl)dimethylamine
• 别名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-{[1-(2-fluorobenzyl)-3-piperidinyl]methyl}-N',N'-dimethyl-1,2-ethanediamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.7992368
• LogD (pH = 7.4): -0.10688964
• Log P: 2.8646061
• 摩尔折射率: 119.5462 cm^3
• 极化性: 45.93709 Å^3
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.41
• LOG S: -1.05
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 8