2,2-dimethyl-5-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}thiomorpholin-3-one

• ChemBase编号: 658775
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: N1C(C(=O)N2CCN(Cc3ncccc3C)CC2)CSC(C1=O)(C)C
• Canonical SMILES: O=C(C1CSC(C(=O)N1)(C)C)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C18H26N4O2S/c1-13-5-4-6-19-14(13)11-21-7-9-22(10-8-21)16(23)15-12-25-18(2,3)17(24)20-15/h4-6,15H,7-12H2,1-3H3,(H,20,24)
• InChIKey: DMONPFNMGUAPTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-5-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}thiomorpholin-3-one
• IUPAC传统名: 2,2-dimethyl-5-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}thiomorpholin-3-one
• 别名: 2,2-dimethyl-5-({4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}carbonyl)-3-thiomorpholinone

理论计算性质

JChem

• Acid pKa: 10.869817
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.14967518
• LogD (pH = 7.4): 0.6443237
• Log P: 0.6564448
• 摩尔折射率: 99.7545 cm^3
• 极化性: 38.852795 Å^3
• 极化表面积: 65.54 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: 1
• Log P: -0.31
• LOG S: -1.59
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3