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

• ChemBase编号: 849707
• 分子式: C19H26N2O4S
• 平均质量: 378.48574
• 单一同位素质量: 378.16132832
• SMILES: N1(C(=O)NCCC(=O)OCC)CC(C(=O)c2c(SC)cccc2)CCC1
• Canonical SMILES: CCOC(=O)CCNC(=O)N1CCCC(C1)C(=O)c1ccccc1SC
• InChI: InChI=1S/C19H26N2O4S/c1-3-25-17(22)10-11-20-19(24)21-12-6-7-14(13-21)18(23)15-8-4-5-9-16(15)26-2/h4-5,8-9,14H,3,6-7,10-13H2,1-2H3,(H,20,24)
• InChIKey: XLQYAEQWOWJONN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.972256
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1363666
• LogD (pH = 7.4): 2.1363666
• Log P: 2.1363666
• 摩尔折射率: 102.9383 cm^3
• 极化性: 39.770576 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.56
• LOG S: -5.5
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5