1-(1H-imidazol-4-ylmethyl)-4-[3-(trifluoromethyl)phenoxy]piperidine

• ChemBase编号: 348516
• 分子式: C16H18F3N3O
• 平均质量: 325.3288296
• 单一同位素质量: 325.14019687
• SMILES: C(c1cc(OC2CCN(Cc3nc[nH]c3)CC2)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)OC1CCN(CC1)Cc1c[nH]cn1)(F)F
• InChI: InChI=1S/C16H18F3N3O/c17-16(18,19)12-2-1-3-15(8-12)23-14-4-6-22(7-5-14)10-13-9-20-11-21-13/h1-3,8-9,11,14H,4-7,10H2,(H,20,21)
• InChIKey: GNKQUBBXYNDFQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-imidazol-4-ylmethyl)-4-[3-(trifluoromethyl)phenoxy]piperidine
• IUPAC传统名: 1-(1H-imidazol-4-ylmethyl)-4-[3-(trifluoromethyl)phenoxy]piperidine
• 别名: 1-(1H-imidazol-4-ylmethyl)-4-[3-(trifluoromethyl)phenoxy]piperidine

理论计算性质

JChem

• LogD (pH = 5.5): 0.8727314
• LogD (pH = 7.4): 2.2000732
• Log P: 2.407704
• 摩尔折射率: 80.9912 cm^3
• 极化性: 30.316092 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.908646
• 质子受体: 3
• 质子供体: 1

Provided by Chembridge

• Log P: 2.62
• LOG S: -2.8
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1