1-(furan-2-carbonyl)-4-{2-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl}piperidine

• ChemBase编号: 660063
• 分子式: C20H18F3N3O2
• 平均质量: 389.3710296
• 单一同位素质量: 389.13511149
• SMILES: c1(n(C2CCN(C(=O)c3occc3)CC2)ccn1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(c1ccco1)N1CCC(CC1)n1ccnc1c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C20H18F3N3O2/c21-20(22,23)15-5-3-14(4-6-15)18-24-9-12-26(18)16-7-10-25(11-8-16)19(27)17-2-1-13-28-17/h1-6,9,12-13,16H,7-8,10-11H2
• InChIKey: BXHYXZKMJSPAJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-carbonyl)-4-{2-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl}piperidine
• IUPAC传统名: 1-(furan-2-carbonyl)-4-{2-[4-(trifluoromethyl)phenyl]imidazol-1-yl}piperidine
• 别名: 1-(2-furoyl)-4-{2-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl}piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5674803
• LogD (pH = 7.4): 3.128968
• Log P: 3.149192
• 摩尔折射率: 107.7685 cm^3
• 极化性: 36.256306 Å^3
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.73
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 4