2,2-dimethyl-5-{4-[(3-methylphenyl)sulfanyl]piperidine-1-carbonyl}thiomorpholin-3-one

• ChemBase编号: 434667
• 分子式: C19H26N2O2S2
• 平均质量: 378.55194
• 单一同位素质量: 378.14357008
• SMILES: N1C(C(=O)N2CCC(Sc3cc(ccc3)C)CC2)CSC(C1=O)(C)C
• Canonical SMILES: Cc1cccc(c1)SC1CCN(CC1)C(=O)C1CSC(C(=O)N1)(C)C
• InChI: InChI=1S/C19H26N2O2S2/c1-13-5-4-6-15(11-13)25-14-7-9-21(10-8-14)17(22)16-12-24-19(2,3)18(23)20-16/h4-6,11,14,16H,7-10,12H2,1-3H3,(H,20,23)
• InChIKey: IJPOBXJZXLCTNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-5-{4-[(3-methylphenyl)sulfanyl]piperidine-1-carbonyl}thiomorpholin-3-one
• IUPAC传统名: 2,2-dimethyl-5-{4-[(3-methylphenyl)sulfanyl]piperidine-1-carbonyl}thiomorpholin-3-one
• 别名: 2,2-dimethyl-5-({4-[(3-methylphenyl)thio]-1-piperidinyl}carbonyl)-3-thiomorpholinone

理论计算性质

JChem

• Acid pKa: 11.099044
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4515953
• LogD (pH = 7.4): 2.4515195
• Log P: 2.4515963
• 摩尔折射率: 106.1492 cm^3
• 极化性: 41.262756 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.51
• LOG S: -4.1
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3