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

• ChemBase编号: 788847
• 分子式: C19H34N4O2S
• 平均质量: 382.56386
• 单一同位素质量: 382.24024735
• SMILES: C(C1N(CC(C)C)CCNC1=O)C(=O)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: CC(CN1CCNC(=O)C1CC(=O)N1CCC(CC1)N1CCSCC1)C
• InChI: InChI=1S/C19H34N4O2S/c1-15(2)14-23-8-5-20-19(25)17(23)13-18(24)22-6-3-16(4-7-22)21-9-11-26-12-10-21/h15-17H,3-14H2,1-2H3,(H,20,25)
• InChIKey: DWLMAZZHMVEVMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.260724
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.674484
• LogD (pH = 7.4): -1.386146
• Log P: 0.1129912
• 摩尔折射率: 107.5229 cm^3
• 极化性: 42.074238 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -0.49
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4