4-[(3,4-dimethoxyphenyl)methyl]-3-[2-oxo-2-(thiomorpholin-4-yl)ethyl]piperazin-2-one

• ChemBase编号: 681086
• 分子式: C19H27N3O4S
• 平均质量: 393.50038
• 单一同位素质量: 393.17222736
• SMILES: C(C1N(Cc2cc(c(cc2)OC)OC)CCNC1=O)C(=O)N1CCSCC1
• Canonical SMILES: COc1cc(ccc1OC)CN1CCNC(=O)C1CC(=O)N1CCSCC1
• InChI: InChI=1S/C19H27N3O4S/c1-25-16-4-3-14(11-17(16)26-2)13-22-6-5-20-19(24)15(22)12-18(23)21-7-9-27-10-8-21/h3-4,11,15H,5-10,12-13H2,1-2H3,(H,20,24)
• InChIKey: ZWRUJWUDHWAFMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,4-dimethoxyphenyl)methyl]-3-[2-oxo-2-(thiomorpholin-4-yl)ethyl]piperazin-2-one
• IUPAC传统名: 4-[(3,4-dimethoxyphenyl)methyl]-3-[2-oxo-2-(thiomorpholin-4-yl)ethyl]piperazin-2-one
• 别名: 4-(3,4-dimethoxybenzyl)-3-[2-oxo-2-(4-thiomorpholinyl)ethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.805593
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2673664
• LogD (pH = 7.4): 0.23860821
• Log P: 0.25101247
• 摩尔折射率: 105.8666 cm^3
• 极化性: 41.194942 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.76
• LOG S: -0.54
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4