N-ethyl-2-{4-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl}acetamide

• ChemBase编号: 382485
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: c1(ncc(s1)CN1CCN(CC(=O)NCC)CC1)c1ccccc1
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)Cc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C18H24N4OS/c1-2-19-17(23)14-22-10-8-21(9-11-22)13-16-12-20-18(24-16)15-6-4-3-5-7-15/h3-7,12H,2,8-11,13-14H2,1H3,(H,19,23)
• InChIKey: GTUGXQOLAKQBLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{4-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl}acetamide
• IUPAC传统名: N-ethyl-2-{4-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl}acetamide
• 别名: N-ethyl-2-{4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.372975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19287972
• LogD (pH = 7.4): 1.6419104
• Log P: 1.8292893
• 摩尔折射率: 108.297 cm^3
• 极化性: 38.484234 Å^3
• 极化表面积: 48.47 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: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.59
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6