N-(2-{[(2-fluorophenyl)methyl]sulfanyl}phenyl)-4-(2-hydroxyethyl)piperazine-1-carboxamide

• ChemBase编号: 619191
• 分子式: C20H24FN3O2S
• 平均质量: 389.4868632
• 单一同位素质量: 389.15732624
• SMILES: C(=O)(N1CCN(CC1)CCO)Nc1c(SCc2c(F)cccc2)cccc1
• Canonical SMILES: OCCN1CCN(CC1)C(=O)Nc1ccccc1SCc1ccccc1F
• InChI: InChI=1S/C20H24FN3O2S/c21-17-6-2-1-5-16(17)15-27-19-8-4-3-7-18(19)22-20(26)24-11-9-23(10-12-24)13-14-25/h1-8,25H,9-15H2,(H,22,26)
• InChIKey: SFRALXUQOBPIPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[(2-fluorophenyl)methyl]sulfanyl}phenyl)-4-(2-hydroxyethyl)piperazine-1-carboxamide
• IUPAC传统名: N-(2-{[(2-fluorophenyl)methyl]sulfanyl}phenyl)-4-(2-hydroxyethyl)piperazine-1-carboxamide
• 别名: N-{2-[(2-fluorobenzyl)thio]phenyl}-4-(2-hydroxyethyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.423892
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.541675
• LogD (pH = 7.4): 2.7732668
• Log P: 2.8733945
• 摩尔折射率: 109.3706 cm^3
• 极化性: 41.11055 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.94
• LOG S: -3.7
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6