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

• ChemBase编号: 649571
• 分子式: C14H21N3OS2
• 平均质量: 311.46604
• 单一同位素质量: 311.11260431
• SMILES: C(=O)(N1CCC(N2CCSCC2)CC1)Cc1ncsc1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCSCC1)Cc1ncsc1
• InChI: InChI=1S/C14H21N3OS2/c18-14(9-12-10-20-11-15-12)17-3-1-13(2-4-17)16-5-7-19-8-6-16/h10-11,13H,1-9H2
• InChIKey: BPHMOSDAMVBVPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-thiazol-4-yl)-1-[4-(thiomorpholin-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(1,3-thiazol-4-yl)-1-[4-(thiomorpholin-4-yl)piperidin-1-yl]ethanone
• 别名: 4-[1-(1,3-thiazol-4-ylacetyl)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): -2.2773113
• LogD (pH = 7.4): -0.5481738
• Log P: 0.68401164
• 摩尔折射率: 84.6288 cm^3
• 极化性: 32.713703 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: 0.59
• LOG S: -1.98
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3