1-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}-4-[3-(trifluoromethyl)phenyl]piperazine

• ChemBase编号: 499650
• 分子式: C22H30F3N5
• 平均质量: 421.5023096
• 单一同位素质量: 421.24533065
• SMILES: c1(n(ccn1)CC)CN1CC(N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CCC1
• Canonical SMILES: CCn1ccnc1CN1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H30F3N5/c1-2-28-10-8-26-21(28)17-27-9-4-7-20(16-27)30-13-11-29(12-14-30)19-6-3-5-18(15-19)22(23,24)25/h3,5-6,8,10,15,20H,2,4,7,9,11-14,16-17H2,1H3
• InChIKey: HQIWJRDYRQRZNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC传统名: 1-{1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl}-4-[3-(trifluoromethyl)phenyl]piperazine
• 别名: 1-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-piperidinyl}-4-[3-(trifluoromethyl)phenyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.44127086
• LogD (pH = 7.4): 2.5652332
• Log P: 3.5501204
• 摩尔折射率: 114.2804 cm^3
• 极化性: 42.453255 Å^3
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.47
• LOG S: -3.98
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 4