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

• ChemBase编号: 575587
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: N1C(C(=O)N2CCN(Cc3cc(ccc3)C)CC2)CSC(C1=O)(C)C
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)C1CSC(C(=O)N1)(C)C
• InChI: InChI=1S/C19H27N3O2S/c1-14-5-4-6-15(11-14)12-21-7-9-22(10-8-21)17(23)16-13-25-19(2,3)18(24)20-16/h4-6,11,16H,7-10,12-13H2,1-3H3,(H,20,24)
• InChIKey: ZXBNXXWAMUJULD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.231299
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2326549
• LogD (pH = 7.4): 1.6313742
• Log P: 1.7926453
• 摩尔折射率: 102.4336 cm^3
• 极化性: 39.741623 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.84
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3