[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]amine

• ChemBase编号: 795322
• 分子式: C22H31F3N4
• 平均质量: 408.5035496
• 单一同位素质量: 408.25008167
• SMILES: c1(n(ccn1)CC)CN(CC1CN(CCc2cc(C(F)(F)F)ccc2)CCC1)C
• Canonical SMILES: CCn1ccnc1CN(CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C22H31F3N4/c1-3-29-13-10-26-21(29)17-27(2)15-19-7-5-11-28(16-19)12-9-18-6-4-8-20(14-18)22(23,24)25/h4,6,8,10,13-14,19H,3,5,7,9,11-12,15-17H2,1-2H3
• InChIKey: GLHFNZKFUABOLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-imidazol-2-yl)methyl](methyl)[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]amine
• IUPAC传统名: [(1-ethylimidazol-2-yl)methyl](methyl)[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]amine
• 别名: 1-(1-ethyl-1H-imidazol-2-yl)-N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-3-piperidinyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.34990972
• LogD (pH = 7.4): 1.6442317
• Log P: 3.8697693
• 摩尔折射率: 112.0394 cm^3
• 极化性: 41.9367 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.84
• LOG S: -4.34
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7