ethyl 2-({3-[4-(methylsulfanyl)benzoyl]piperidine-1-carbonyl}amino)acetate

• ChemBase编号: 782964
• 分子式: C18H24N2O4S
• 平均质量: 364.45916
• 单一同位素质量: 364.14567826
• SMILES: N1(C(=O)NCC(=O)OCC)CC(C(=O)c2ccc(SC)cc2)CCC1
• Canonical SMILES: CCOC(=O)CNC(=O)N1CCCC(C1)C(=O)c1ccc(cc1)SC
• InChI: InChI=1S/C18H24N2O4S/c1-3-24-16(21)11-19-18(23)20-10-4-5-14(12-20)17(22)13-6-8-15(25-2)9-7-13/h6-9,14H,3-5,10-12H2,1-2H3,(H,19,23)
• InChIKey: TYRHOAUVSFFERS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-({3-[4-(methylsulfanyl)benzoyl]piperidine-1-carbonyl}amino)acetate
• IUPAC传统名: ethyl 2-{3-[4-(methylsulfanyl)benzoyl]piperidine-1-carbonylamino}acetate
• 别名: ethyl N-({3-[4-(methylthio)benzoyl]-1-piperidinyl}carbonyl)glycinate

理论计算性质

JChem

• Acid pKa: 14.4797735
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.899354
• LogD (pH = 7.4): 1.8993539
• Log P: 1.899354
• 摩尔折射率: 98.2389 cm^3
• 极化性: 37.93101 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.36
• LOG S: -5.36
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4