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

• ChemBase编号: 376531
• 分子式: C22H31FN4O2S
• 平均质量: 434.5705432
• 单一同位素质量: 434.21517547
• SMILES: C(C1N(Cc2c(F)cccc2)CCNC1=O)C(=O)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCC(CC1)N1CCSCC1)Cc1ccccc1F
• InChI: InChI=1S/C22H31FN4O2S/c23-19-4-2-1-3-17(19)16-27-10-7-24-22(29)20(27)15-21(28)26-8-5-18(6-9-26)25-11-13-30-14-12-25/h1-4,18,20H,5-16H2,(H,24,29)
• InChIKey: CTFUDAYAPIFDAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6273434
• LogD (pH = 7.4): -0.50458753
• Log P: 0.7358631
• 摩尔折射率: 118.6077 cm^3
• 极化性: 45.810104 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.451982

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -1.27
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5