N-methyl-2-(2-oxopiperidin-1-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide

• ChemBase编号: 684571
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: n1c(scc1CN(C(=O)CN1C(=O)CCCC1)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1csc(n1)c1ccccc1)C)CN1CCCCC1=O
• InChI: InChI=1S/C18H21N3O2S/c1-20(17(23)12-21-10-6-5-9-16(21)22)11-15-13-24-18(19-15)14-7-3-2-4-8-14/h2-4,7-8,13H,5-6,9-12H2,1H3
• InChIKey: FWWSJFZZZCHUFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(2-oxopiperidin-1-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-(2-oxopiperidin-1-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide
• 别名: N-methyl-2-(2-oxo-1-piperidinyl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 19.449865
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6964284
• LogD (pH = 7.4): 1.696535
• Log P: 1.6965363
• 摩尔折射率: 103.8562 cm^3
• 极化性: 36.642193 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.62
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5