1-(1H-imidazol-4-ylmethyl)-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine

• ChemBase编号: 336416
• 分子式: C18H22F3N3
• 平均质量: 337.3825896
• 单一同位素质量: 337.17658238
• SMILES: C(c1cc(CCC2CN(Cc3nc[nH]c3)CCC2)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)CCC1CCCN(C1)Cc1c[nH]cn1)(F)F
• InChI: InChI=1S/C18H22F3N3/c19-18(20,21)16-5-1-3-14(9-16)6-7-15-4-2-8-24(11-15)12-17-10-22-13-23-17/h1,3,5,9-10,13,15H,2,4,6-8,11-12H2,(H,22,23)
• InChIKey: VRMCLMTWLFQGGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-imidazol-4-ylmethyl)-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine
• IUPAC传统名: 1-(1H-imidazol-4-ylmethyl)-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine
• 别名: 1-(1H-imidazol-4-ylmethyl)-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine

理论计算性质

JChem

• Acid pKa: 12.908651
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4943804
• LogD (pH = 7.4): 3.1287813
• Log P: 3.9937732
• 摩尔折射率: 88.9176 cm^3
• 极化性: 33.162384 Å^3
• 极化表面积: 31.92 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: 2
• 质子供体: 1
• Log P: 3.42
• LOG S: -3.57
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 6