N-[2-(ethylsulfanyl)phenyl]-4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carboxamide

• ChemBase编号: 788563
• 分子式: C20H22FN3O2S
• 平均质量: 387.4709832
• 单一同位素质量: 387.14167618
• SMILES: C(=O)(N1CC(=O)N(Cc2ccc(F)cc2)CC1)Nc1c(SCC)cccc1
• Canonical SMILES: CCSc1ccccc1NC(=O)N1CCN(C(=O)C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H22FN3O2S/c1-2-27-18-6-4-3-5-17(18)22-20(26)24-12-11-23(19(25)14-24)13-15-7-9-16(21)10-8-15/h3-10H,2,11-14H2,1H3,(H,22,26)
• InChIKey: JUEFWDKXKJIXJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(ethylsulfanyl)phenyl]-4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carboxamide
• IUPAC传统名: N-[2-(ethylsulfanyl)phenyl]-4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carboxamide
• 别名: N-[2-(ethylthio)phenyl]-4-(4-fluorobenzyl)-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.398444
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.020053
• LogD (pH = 7.4): 3.0200486
• Log P: 3.020053
• 摩尔折射率: 107.508 cm^3
• 极化性: 40.182457 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 2.45
• LOG S: -4.12
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5