2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[1-(2-phenylethyl)piperidin-3-yl]acetamide

• ChemBase编号: 684216
• 分子式: C19H25N3OS2
• 平均质量: 375.5513
• 单一同位素质量: 375.14390444
• SMILES: c1(nc(cs1)C)SCC(=O)NC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)CCc1ccccc1)CSc1scc(n1)C
• InChI: InChI=1S/C19H25N3OS2/c1-15-13-24-19(20-15)25-14-18(23)21-17-8-5-10-22(12-17)11-9-16-6-3-2-4-7-16/h2-4,6-7,13,17H,5,8-12,14H2,1H3,(H,21,23)
• InChIKey: AGDBAXIMNRGBBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[1-(2-phenylethyl)piperidin-3-yl]acetamide
• IUPAC传统名: 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[1-(2-phenylethyl)piperidin-3-yl]acetamide
• 别名: 2-[(4-methyl-1,3-thiazol-2-yl)thio]-N-[1-(2-phenylethyl)-3-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.211997
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6318562
• LogD (pH = 7.4): 2.4015837
• Log P: 3.1566021
• 摩尔折射率: 105.6391 cm^3
• 极化性: 41.033787 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 3.85
• LOG S: -4.45
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7