1-(2-methoxyethyl)-6-oxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 537946
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: n1c(scc1CNC(=O)C1CN(C(=O)CC1)CCOC)c1ccccc1
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)NCc1csc(n1)c1ccccc1
• InChI: InChI=1S/C19H23N3O3S/c1-25-10-9-22-12-15(7-8-17(22)23)18(24)20-11-16-13-26-19(21-16)14-5-3-2-4-6-14/h2-6,13,15H,7-12H2,1H3,(H,20,24)
• InChIKey: PAOOFFYUKKKTNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-6-oxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(2-methoxyethyl)-6-oxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperidine-3-carboxamide
• 别名: 1-(2-methoxyethyl)-6-oxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.102093
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3264441
• LogD (pH = 7.4): 1.3265519
• Log P: 1.3265533
• 摩尔折射率: 110.0043 cm^3
• 极化性: 39.188683 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.07
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6