4-(1-ethyl-1H-imidazol-2-yl)-1-[2-(4-fluorophenoxy)ethyl]piperidine

• ChemBase编号: 625237
• 分子式: C18H24FN3O
• 平均质量: 317.4010632
• 单一同位素质量: 317.19034062
• SMILES: c1(n(ccn1)CC)C1CCN(CC1)CCOc1ccc(F)cc1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)CCOc1ccc(cc1)F
• InChI: InChI=1S/C18H24FN3O/c1-2-22-12-9-20-18(22)15-7-10-21(11-8-15)13-14-23-17-5-3-16(19)4-6-17/h3-6,9,12,15H,2,7-8,10-11,13-14H2,1H3
• InChIKey: JTTVEIQOAPZDBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethyl-1H-imidazol-2-yl)-1-[2-(4-fluorophenoxy)ethyl]piperidine
• IUPAC传统名: 4-(1-ethylimidazol-2-yl)-1-[2-(4-fluorophenoxy)ethyl]piperidine
• 别名: 4-(1-ethyl-1H-imidazol-2-yl)-1-[2-(4-fluorophenoxy)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7032422
• LogD (pH = 7.4): 1.5947778
• Log P: 2.831702
• 摩尔折射率: 89.5937 cm^3
• 极化性: 34.279575 Å^3
• 极化表面积: 30.29 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: 2.94
• LOG S: -3.02
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6