dimethyl[2-(2-{1-[6-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}-1H-imidazol-1-yl)ethyl]amine

• ChemBase编号: 424231
• 分子式: C18H24F3N5
• 平均质量: 367.4118696
• 单一同位素质量: 367.19838045
• SMILES: c1(n(ccn1)CCN(C)C)C1CCN(c2nc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)c1cccc(n1)C(F)(F)F)C
• InChI: InChI=1S/C18H24F3N5/c1-24(2)12-13-26-11-8-22-17(26)14-6-9-25(10-7-14)16-5-3-4-15(23-16)18(19,20)21/h3-5,8,11,14H,6-7,9-10,12-13H2,1-2H3
• InChIKey: STPUBWGPDQWZLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[2-(2-{1-[6-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}-1H-imidazol-1-yl)ethyl]amine
• IUPAC传统名: dimethyl[2-(2-{1-[6-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}imidazol-1-yl)ethyl]amine
• 别名: N,N-dimethyl-2-(2-{1-[6-(trifluoromethyl)-2-pyridinyl]-4-piperidinyl}-1H-imidazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5442884
• LogD (pH = 7.4): 1.635064
• Log P: 3.2383912
• 摩尔折射率: 96.3524 cm^3
• 极化性: 35.2329 Å^3
• 极化表面积: 37.19 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: 3
• 质子供体: 0
• Log P: 2.86
• LOG S: -3.31
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6