methyl 3-chloro-4-({4-[2-(methylsulfanyl)ethyl]piperazine-1-carbonyl}amino)benzoate

• ChemBase编号: 424408
• 分子式: C16H22ClN3O3S
• 平均质量: 371.88218
• 单一同位素质量: 371.10704026
• SMILES: C(=O)(N1CCN(CC1)CCSC)Nc1c(cc(C(=O)OC)cc1)Cl
• Canonical SMILES: CSCCN1CCN(CC1)C(=O)Nc1ccc(cc1Cl)C(=O)OC
• InChI: InChI=1S/C16H22ClN3O3S/c1-23-15(21)12-3-4-14(13(17)11-12)18-16(22)20-7-5-19(6-8-20)9-10-24-2/h3-4,11H,5-10H2,1-2H3,(H,18,22)
• InChIKey: YHICPKIPWOFHRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-chloro-4-({4-[2-(methylsulfanyl)ethyl]piperazine-1-carbonyl}amino)benzoate
• IUPAC传统名: methyl 3-chloro-4-{4-[2-(methylsulfanyl)ethyl]piperazine-1-carbonylamino}benzoate
• 别名: methyl 3-chloro-4-[({4-[2-(methylthio)ethyl]piperazin-1-yl}carbonyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 11.67808
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9679421
• LogD (pH = 7.4): 2.3959131
• Log P: 2.571773
• 摩尔折射率: 99.3972 cm^3
• 极化性: 37.601894 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.61
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6