1-{2-oxo-2-[4-(thiomorpholin-4-yl)piperidin-1-yl]ethyl}-1,2-dihydropyrimidin-2-one

• ChemBase编号: 760224
• 分子式: C15H22N4O2S
• 平均质量: 322.42578
• 单一同位素质量: 322.14634696
• SMILES: c1(=O)n(CC(=O)N2CCC(N3CCSCC3)CC2)cccn1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCSCC1)Cn1cccnc1=O
• InChI: InChI=1S/C15H22N4O2S/c20-14(12-19-5-1-4-16-15(19)21)18-6-2-13(3-7-18)17-8-10-22-11-9-17/h1,4-5,13H,2-3,6-12H2
• InChIKey: KOJOTWOLPKEKBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-oxo-2-[4-(thiomorpholin-4-yl)piperidin-1-yl]ethyl}-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-{2-oxo-2-[4-(thiomorpholin-4-yl)piperidin-1-yl]ethyl}pyrimidin-2-one
• 别名: 1-[2-oxo-2-(4-thiomorpholin-4-ylpiperidin-1-yl)ethyl]pyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.236607
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.877496
• LogD (pH = 7.4): -2.1485553
• Log P: -0.91637266
• 摩尔折射率: 88.4869 cm^3
• 极化性: 33.686764 Å^3
• 极化表面积: 56.22 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: 4
• 质子供体: 0
• Log P: -0.15
• LOG S: -2.73
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3