ethyl 4-({2-[(thiophen-2-ylmethyl)carbamoyl]ethyl}amino)piperidine-1-carboxylate

• ChemBase编号: 578643
• 分子式: C16H25N3O3S
• 平均质量: 339.453
• 单一同位素质量: 339.16166268
• SMILES: N1(C(=O)OCC)CCC(CC1)NCCC(=O)NCc1sccc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NCCC(=O)NCc1cccs1
• InChI: InChI=1S/C16H25N3O3S/c1-2-22-16(21)19-9-6-13(7-10-19)17-8-5-15(20)18-12-14-4-3-11-23-14/h3-4,11,13,17H,2,5-10,12H2,1H3,(H,18,20)
• InChIKey: PHMSAZBHIUHTBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({2-[(thiophen-2-ylmethyl)carbamoyl]ethyl}amino)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-({2-[(thiophen-2-ylmethyl)carbamoyl]ethyl}amino)piperidine-1-carboxylate
• 别名: ethyl 4-({3-oxo-3-[(2-thienylmethyl)amino]propyl}amino)piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 15.324069
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.3961315
• LogD (pH = 7.4): -1.5011361
• Log P: 0.80600506
• 摩尔折射率: 89.7933 cm^3
• 极化性: 35.027462 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 1.36
• LOG S: -2.84
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8