3-(pyridin-4-yl)-1-[4-(thiomorpholin-4-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 459969
• 分子式: C17H25N3OS
• 平均质量: 319.4649
• 单一同位素质量: 319.17183344
• SMILES: N1(C(=O)CCc2ccncc2)CCC(N2CCSCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCSCC1)CCc1ccncc1
• InChI: InChI=1S/C17H25N3OS/c21-17(2-1-15-3-7-18-8-4-15)20-9-5-16(6-10-20)19-11-13-22-14-12-19/h3-4,7-8,16H,1-2,5-6,9-14H2
• InChIKey: YXWHBKQVYJELKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pyridin-4-yl)-1-[4-(thiomorpholin-4-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(pyridin-4-yl)-1-[4-(thiomorpholin-4-yl)piperidin-1-yl]propan-1-one
• 别名: 4-[1-(3-pyridin-4-ylpropanoyl)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): -2.2114246
• LogD (pH = 7.4): -0.36765924
• Log P: 0.86626476
• 摩尔折射率: 92.2365 cm^3
• 极化性: 35.86577 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 1.39
• LOG S: -1.42
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4