N-(4-fluorophenyl)-4-[(4-methanesulfonylphenyl)methyl]piperazine-2-carboxamide

• ChemBase编号: 400676
• 分子式: C19H22FN3O3S
• 平均质量: 391.4596832
• 单一同位素质量: 391.1365908
• SMILES: S(=O)(=O)(c1ccc(CN2CC(C(=O)Nc3ccc(F)cc3)NCC2)cc1)C
• Canonical SMILES: O=C(C1NCCN(C1)Cc1ccc(cc1)S(=O)(=O)C)Nc1ccc(cc1)F
• InChI: InChI=1S/C19H22FN3O3S/c1-27(25,26)17-8-2-14(3-9-17)12-23-11-10-21-18(13-23)19(24)22-16-6-4-15(20)5-7-16/h2-9,18,21H,10-13H2,1H3,(H,22,24)
• InChIKey: MALBCQIGLBZVAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluorophenyl)-4-[(4-methanesulfonylphenyl)methyl]piperazine-2-carboxamide
• IUPAC传统名: N-(4-fluorophenyl)-4-[(4-methanesulfonylphenyl)methyl]piperazine-2-carboxamide
• 别名: N-(4-fluorophenyl)-4-[4-(methylsulfonyl)benzyl]-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.519706
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.25018343
• LogD (pH = 7.4): 1.2571272
• Log P: 1.4859662
• 摩尔折射率: 103.6833 cm^3
• 极化性: 40.14954 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.56
• LOG S: -2.53
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5