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

• ChemBase编号: 763824
• 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)c2ccc(SC)cc2)CCC1
• Canonical SMILES: CCOC(=O)CCNC(=O)N1CCCC(C1)C(=O)c1ccc(cc1)SC
• InChI: InChI=1S/C19H26N2O4S/c1-3-25-17(22)10-11-20-19(24)21-12-4-5-15(13-21)18(23)14-6-8-16(26-2)9-7-14/h6-9,15H,3-5,10-13H2,1-2H3,(H,20,24)
• InChIKey: KYQXRXCXHKDLDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.888438
• 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: 39.76677 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: -5.72
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5