2-(dimethyl-1,3-thiazol-5-yl)-1-[4-(thiomorpholin-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 466104
• 分子式: C16H25N3OS2
• 平均质量: 339.5192
• 单一同位素质量: 339.14390444
• SMILES: c1(CC(=O)N2CCC(N3CCSCC3)CC2)sc(nc1C)C
• Canonical SMILES: O=C(N1CCC(CC1)N1CCSCC1)Cc1sc(nc1C)C
• InChI: InChI=1S/C16H25N3OS2/c1-12-15(22-13(2)17-12)11-16(20)19-5-3-14(4-6-19)18-7-9-21-10-8-18/h14H,3-11H2,1-2H3
• InChIKey: IXRSJTBQCFVMIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[4-(thiomorpholin-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[4-(thiomorpholin-4-yl)piperidin-1-yl]ethanone
• 别名: 4-{1-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]piperidin-4-yl}thiomorpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.2779682
• LogD (pH = 7.4): -0.547171
• Log P: 0.68503565
• 摩尔折射率: 93.8171 cm^3
• 极化性: 36.22653 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.14
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3