N-[2-(2-fluorophenyl)ethyl]-4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carboxamide

• ChemBase编号: 501257
• 分子式: C18H23FN4O
• 平均质量: 330.3998232
• 单一同位素质量: 330.1855896
• SMILES: c1(n(ccn1)C)C1CCN(C(=O)NCCc2c(F)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1C)NCCc1ccccc1F
• InChI: InChI=1S/C18H23FN4O/c1-22-13-10-20-17(22)15-7-11-23(12-8-15)18(24)21-9-6-14-4-2-3-5-16(14)19/h2-5,10,13,15H,6-9,11-12H2,1H3,(H,21,24)
• InChIKey: QAELCHYMWABYHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)ethyl]-4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenyl)ethyl]-4-(1-methylimidazol-2-yl)piperidine-1-carboxamide
• 别名: N-[2-(2-fluorophenyl)ethyl]-4-(1-methyl-1H-imidazol-2-yl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.59625
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2651135
• LogD (pH = 7.4): 1.9283701
• Log P: 1.9610035
• 摩尔折射率: 91.5051 cm^3
• 极化性: 34.51582 Å^3
• 极化表面积: 50.16 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: 2.18
• LOG S: -3.47
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4