methyl 3-methyl-4-{[4-(thian-4-yl)piperazine-1-carbonyl]amino}benzoate

• ChemBase编号: 817661
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: C(=O)(N1CCN(CC1)C1CCSCC1)Nc1c(cc(C(=O)OC)cc1)C
• Canonical SMILES: COC(=O)c1ccc(c(c1)C)NC(=O)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C19H27N3O3S/c1-14-13-15(18(23)25-2)3-4-17(14)20-19(24)22-9-7-21(8-10-22)16-5-11-26-12-6-16/h3-4,13,16H,5-12H2,1-2H3,(H,20,24)
• InChIKey: BYQOCXBWHUJFOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-methyl-4-{[4-(thian-4-yl)piperazine-1-carbonyl]amino}benzoate
• IUPAC传统名: methyl 3-methyl-4-[4-(thian-4-yl)piperazine-1-carbonylamino]benzoate
• 别名: methyl 3-methyl-4-({[4-(tetrahydro-2H-thiopyran-4-yl)piperazin-1-yl]carbonyl}amino)benzoate

理论计算性质

JChem

• Acid pKa: 12.745118
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.22355974
• LogD (pH = 7.4): 1.9634601
• Log P: 2.541441
• 摩尔折射率: 106.9608 cm^3
• 极化性: 40.399704 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.75
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4