1-(2-cyclohexylacetyl)-N-(4-fluorophenyl)piperazine-2-carboxamide

• ChemBase编号: 696303
• 分子式: C19H26FN3O2
• 平均质量: 347.4270432
• 单一同位素质量: 347.20090531
• SMILES: N1(C(C(=O)Nc2ccc(F)cc2)CNCC1)C(=O)CC1CCCCC1
• Canonical SMILES: O=C(C1CNCCN1C(=O)CC1CCCCC1)Nc1ccc(cc1)F
• InChI: InChI=1S/C19H26FN3O2/c20-15-6-8-16(9-7-15)22-19(25)17-13-21-10-11-23(17)18(24)12-14-4-2-1-3-5-14/h6-9,14,17,21H,1-5,10-13H2,(H,22,25)
• InChIKey: BRVBVFQJJDVRIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclohexylacetyl)-N-(4-fluorophenyl)piperazine-2-carboxamide
• IUPAC传统名: 1-(2-cyclohexylacetyl)-N-(4-fluorophenyl)piperazine-2-carboxamide
• 别名: 1-(cyclohexylacetyl)-N-(4-fluorophenyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.384683
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.877873
• LogD (pH = 7.4): 2.2836773
• Log P: 2.4501827
• 摩尔折射率: 95.1156 cm^3
• 极化性: 36.418182 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 3.28
• LOG S: -4.53
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4