4-(2-methoxyethyl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]piperazine-1-carboxamide

• ChemBase编号: 757166
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: C(=O)(N1CCN(CC1)CCOC)Nc1cc(c2nc(sc2)C)ccc1
• Canonical SMILES: COCCN1CCN(CC1)C(=O)Nc1cccc(c1)c1csc(n1)C
• InChI: InChI=1S/C18H24N4O2S/c1-14-19-17(13-25-14)15-4-3-5-16(12-15)20-18(23)22-8-6-21(7-9-22)10-11-24-2/h3-5,12-13H,6-11H2,1-2H3,(H,20,23)
• InChIKey: RJDVCIZQMWSUNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyethyl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]piperazine-1-carboxamide
• IUPAC传统名: 4-(2-methoxyethyl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]piperazine-1-carboxamide
• 别名: 4-(2-methoxyethyl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.179557
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.53692544
• LogD (pH = 7.4): 1.8233073
• Log P: 1.9398401
• 摩尔折射率: 100.898 cm^3
• 极化性: 39.36027 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.84
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5