1-[4-(thian-4-yl)piperazin-1-yl]-2-(1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 817656
• 分子式: C14H21N3OS2
• 平均质量: 311.46604
• 单一同位素质量: 311.11260431
• SMILES: C(=O)(N1CCN(CC1)C1CCSCC1)Cc1ncsc1
• Canonical SMILES: O=C(N1CCN(CC1)C1CCSCC1)Cc1ncsc1
• InChI: InChI=1S/C14H21N3OS2/c18-14(9-12-10-20-11-15-12)17-5-3-16(4-6-17)13-1-7-19-8-2-13/h10-11,13H,1-9H2
• InChIKey: RPFGZSVOPCPTAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(thian-4-yl)piperazin-1-yl]-2-(1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[4-(thian-4-yl)piperazin-1-yl]-2-(1,3-thiazol-4-yl)ethanone
• 别名: 1-(tetrahydro-2H-thiopyran-4-yl)-4-(1,3-thiazol-4-ylacetyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3106601
• LogD (pH = 7.4): 0.42690387
• Log P: 0.99582654
• 摩尔折射率: 84.3208 cm^3
• 极化性: 32.712917 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: 0.64
• LOG S: -2.02
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3