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

• ChemBase编号: 830953
• 分子式: C19H26FN3
• 平均质量: 315.4282432
• 单一同位素质量: 315.21107607
• SMILES: c1(n(ccn1)CC)CN1CC(CCc2c(F)cccc2)CCC1
• Canonical SMILES: CCn1ccnc1CN1CCCC(C1)CCc1ccccc1F
• InChI: InChI=1S/C19H26FN3/c1-2-23-13-11-21-19(23)15-22-12-5-6-16(14-22)9-10-17-7-3-4-8-18(17)20/h3-4,7-8,11,13,16H,2,5-6,9-10,12,14-15H2,1H3
• InChIKey: UHXWQVSISAVKEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6743813
• LogD (pH = 7.4): 3.303571
• Log P: 3.8308053
• 摩尔折射率: 92.6548 cm^3
• 极化性: 35.440887 Å^3
• 极化表面积: 21.06 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: 4.15
• LOG S: -4.42
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5