3-[2-(2-fluorophenyl)ethyl]-1-(4-methyl-1H-imidazole-5-carbonyl)piperidine

• ChemBase编号: 732471
• 分子式: C18H22FN3O
• 平均质量: 315.3851832
• 单一同位素质量: 315.17469056
• SMILES: c1(C(=O)N2CC(CCc3c(F)cccc3)CCC2)c(nc[nH]1)C
• Canonical SMILES: Fc1ccccc1CCC1CCCN(C1)C(=O)c1[nH]cnc1C
• InChI: InChI=1S/C18H22FN3O/c1-13-17(21-12-20-13)18(23)22-10-4-5-14(11-22)8-9-15-6-2-3-7-16(15)19/h2-3,6-7,12,14H,4-5,8-11H2,1H3,(H,20,21)
• InChIKey: DKLKMWLOHVCAHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-fluorophenyl)ethyl]-1-(4-methyl-1H-imidazole-5-carbonyl)piperidine
• IUPAC传统名: 3-[2-(2-fluorophenyl)ethyl]-1-(5-methyl-3H-imidazole-4-carbonyl)piperidine
• 别名: 3-[2-(2-fluorophenyl)ethyl]-1-[(4-methyl-1H-imidazol-5-yl)carbonyl]piperidine

理论计算性质

JChem

• Acid pKa: 10.923631
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.453719
• LogD (pH = 7.4): 2.5830104
• Log P: 2.5851216
• 摩尔折射率: 88.4806 cm^3
• 极化性: 33.09634 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.04
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4