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

• ChemBase编号: 5372
• 分子式: C14H20FN3OS
• 平均质量: 297.3915032
• 单一同位素质量: 297.1311115
• SMILES: C(=O)([C@@H]1CN(Cc2ccc(cc2)F)CCN1)NCCS
• Canonical SMILES: SCCNC(=O)[C@H]1NCCN(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C14H20FN3OS/c15-12-3-1-11(2-4-12)9-18-7-5-16-13(10-18)14(19)17-6-8-20/h1-4,13,16,20H,5-10H2,(H,17,19)/t13-/m0/s1
• InChIKey: CEXXKSSFAKABEN-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-[(4-fluorophenyl)methyl]-N-(2-sulfanylethyl)piperazine-2-carboxamide
• IUPAC传统名: (2S)-4-[(4-fluorophenyl)methyl]-N-(2-sulfanylethyl)piperazine-2-carboxamide
• 别名: (2S)-4-(4-fluorobenzyl)-N-(2-sulfanylethyl)piperazine-2-carboxamide

登记号

• PubChem SID: 160968801; 99444207
• PubChem CID: 25134251

理论计算性质

JChem

• Acid pKa: 10.075674
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.4657643
• LogD (pH = 7.4): 0.28622428
• Log P: 1.0334492
• 摩尔折射率: 80.5962 cm^3
• 极化性: 31.308914 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.17
• LOG S: -3.62
• 溶解度: 7.12e-02 g/l

详细说明

DrugBank - DB07736

Drug information: experimental