1-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-(4-fluorophenoxymethyl)piperidine

• ChemBase编号: 452408
• 分子式: C18H24FN3O
• 平均质量: 317.4010632
• 单一同位素质量: 317.19034062
• SMILES: c1(n(ccn1)CC)CN1CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: CCn1ccnc1CN1CCCC(C1)COc1ccc(cc1)F
• InChI: InChI=1S/C18H24FN3O/c1-2-22-11-9-20-18(22)13-21-10-3-4-15(12-21)14-23-17-7-5-16(19)6-8-17/h5-9,11,15H,2-4,10,12-14H2,1H3
• InChIKey: UYMNAWSKWXDUBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-(4-fluorophenoxymethyl)piperidine
• IUPAC传统名: 1-[(1-ethylimidazol-2-yl)methyl]-3-(4-fluorophenoxymethyl)piperidine
• 别名: 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-[(4-fluorophenoxy)methyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0548733
• LogD (pH = 7.4): 2.49688
• Log P: 2.7468936
• 摩尔折射率: 89.4476 cm^3
• 极化性: 34.354874 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: 3.3
• LOG S: -3.33
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6