3-{2-oxo-2-[4-(thiomorpholin-4-yl)piperidin-1-yl]ethyl}-4-(pyridin-3-ylmethyl)piperazin-2-one

• ChemBase编号: 720637
• 分子式: C21H31N5O2S
• 平均质量: 417.56814
• 单一同位素质量: 417.21984626
• SMILES: C(C1N(Cc2cnccc2)CCNC1=O)C(=O)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCC(CC1)N1CCSCC1)Cc1cccnc1
• InChI: InChI=1S/C21H31N5O2S/c27-20(25-7-3-18(4-8-25)24-10-12-29-13-11-24)14-19-21(28)23-6-9-26(19)16-17-2-1-5-22-15-17/h1-2,5,15,18-19H,3-4,6-14,16H2,(H,23,28)
• InChIKey: UIILDMULAPYBCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-oxo-2-[4-(thiomorpholin-4-yl)piperidin-1-yl]ethyl}-4-(pyridin-3-ylmethyl)piperazin-2-one
• IUPAC传统名: 3-{2-oxo-2-[4-(thiomorpholin-4-yl)piperidin-1-yl]ethyl}-4-(pyridin-3-ylmethyl)piperazin-2-one
• 别名: 3-{2-oxo-2-[4-(4-thiomorpholinyl)-1-piperidinyl]ethyl}-4-(3-pyridinylmethyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.866621
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.1485696
• LogD (pH = 7.4): -1.8709888
• Log P: -0.6245113
• 摩尔折射率: 116.2344 cm^3
• 极化性: 45.243454 Å^3
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.15
• LOG S: -0.32
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 5