2-{4-[2-(pyridin-4-yl)acetyl]morpholin-3-yl}-1-(thiomorpholin-4-yl)ethan-1-one

• ChemBase编号: 522313
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: N1(C(=O)Cc2ccncc2)C(CC(=O)N2CCSCC2)COCC1
• Canonical SMILES: O=C(N1CCOCC1CC(=O)N1CCSCC1)Cc1ccncc1
• InChI: InChI=1S/C17H23N3O3S/c21-16(19-6-9-24-10-7-19)12-15-13-23-8-5-20(15)17(22)11-14-1-3-18-4-2-14/h1-4,15H,5-13H2
• InChIKey: KDJJHIRHKBMYJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(pyridin-4-yl)acetyl]morpholin-3-yl}-1-(thiomorpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-{4-[2-(pyridin-4-yl)acetyl]morpholin-3-yl}-1-(thiomorpholin-4-yl)ethanone
• 别名: 3-[2-oxo-2-(4-thiomorpholinyl)ethyl]-4-(4-pyridinylacetyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5217616
• LogD (pH = 7.4): -0.410122
• Log P: -0.40843785
• 摩尔折射率: 93.3287 cm^3
• 极化性: 36.269783 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.06
• LOG S: -1.71
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4