dimethyl[2-(2-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}-1H-imidazol-1-yl)ethyl]amine

• ChemBase编号: 359717
• 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(c2ncc(C(F)(F)F)cc2)CC1
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)c1ccc(cn1)C(F)(F)F)C
• InChI: InChI=1S/C18H24F3N5/c1-24(2)11-12-26-10-7-22-17(26)14-5-8-25(9-6-14)16-4-3-15(13-23-16)18(19,20)21/h3-4,7,10,13-14H,5-6,8-9,11-12H2,1-2H3
• InChIKey: BHBASMAAQACFGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[2-(2-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}-1H-imidazol-1-yl)ethyl]amine
• IUPAC传统名: dimethyl[2-(2-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}imidazol-1-yl)ethyl]amine
• 别名: N,N-dimethyl-2-(2-{1-[5-(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): -1.1226354
• LogD (pH = 7.4): 1.2461115
• Log P: 2.8525407
• 摩尔折射率: 96.7244 cm^3
• 极化性: 35.22965 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: 2.79
• LOG S: -3.25
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6