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

• ChemBase编号: 781605
• 分子式: C20H25F3N4O
• 平均质量: 394.4339096
• 单一同位素质量: 394.1980461
• SMILES: C(=O)(c1c(C(F)(F)F)cccc1)N1CCC(c2n(ccn2)CCN(C)C)CC1
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)C(=O)c1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C20H25F3N4O/c1-25(2)13-14-26-12-9-24-18(26)15-7-10-27(11-8-15)19(28)16-5-3-4-6-17(16)20(21,22)23/h3-6,9,12,15H,7-8,10-11,13-14H2,1-2H3
• InChIKey: XIVRAAIFOKTULM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8304317
• LogD (pH = 7.4): 1.1345025
• Log P: 2.6657043
• 摩尔折射率: 103.011 cm^3
• 极化性: 37.900085 Å^3
• 极化表面积: 41.37 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: 1.7
• LOG S: -3.53
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6