dimethyl[2-(2-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}-1H-imidazol-1-yl)ethyl]amine

• ChemBase编号: 343545
• 分子式: C18H24F3N5
• 平均质量: 367.4118696
• 单一同位素质量: 367.19838045
• SMILES: c1(C2CN(c3ncc(C(F)(F)F)cc3)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)c1ccc(cn1)C(F)(F)F)C
• InChI: InChI=1S/C18H24F3N5/c1-24(2)10-11-25-9-7-22-17(25)14-4-3-8-26(13-14)16-6-5-15(12-23-16)18(19,20)21/h5-7,9,12,14H,3-4,8,10-11,13H2,1-2H3
• InChIKey: IQNSUWVCHFUTJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[2-(2-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}-1H-imidazol-1-yl)ethyl]amine
• IUPAC传统名: dimethyl[2-(2-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}imidazol-1-yl)ethyl]amine
• 别名: N,N-dimethyl-2-(2-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}-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): -0.9311538
• LogD (pH = 7.4): 1.416121
• Log P: 3.0084481
• 摩尔折射率: 96.5704 cm^3
• 极化性: 35.22926 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: 2.82
• LOG S: -3.28
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6