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

• ChemBase编号: 517517
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: N1C(C(=O)N2CCN(c3cc(ccc3)C)CC2)CSC(C1=O)(C)C
• Canonical SMILES: Cc1cccc(c1)N1CCN(CC1)C(=O)C1CSC(C(=O)N1)(C)C
• InChI: InChI=1S/C18H25N3O2S/c1-13-5-4-6-14(11-13)20-7-9-21(10-8-20)16(22)15-12-24-18(2,3)17(23)19-15/h4-6,11,15H,7-10,12H2,1-3H3,(H,19,23)
• InChIKey: CGZFYZVDJWEXPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.22618
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9539479
• LogD (pH = 7.4): 1.9591674
• Log P: 1.9592924
• 摩尔折射率: 98.3195 cm^3
• 极化性: 37.52123 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.54
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2