ethyl 4-{[1-(ethylcarbamoyl)ethyl]amino}piperidine-1-carboxylate

• ChemBase编号: 769507
• 分子式: C13H25N3O3
• 平均质量: 271.3559
• 单一同位素质量: 271.18959168
• SMILES: N1(C(=O)OCC)CCC(NC(C(=O)NCC)C)CC1
• Canonical SMILES: CCNC(=O)C(NC1CCN(CC1)C(=O)OCC)C
• InChI: InChI=1S/C13H25N3O3/c1-4-14-12(17)10(3)15-11-6-8-16(9-7-11)13(18)19-5-2/h10-11,15H,4-9H2,1-3H3,(H,14,17)
• InChIKey: JWEBFDQDSDTTMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[1-(ethylcarbamoyl)ethyl]amino}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{[1-(ethylcarbamoyl)ethyl]amino}piperidine-1-carboxylate
• 别名: ethyl 4-{[2-(ethylamino)-1-methyl-2-oxoethyl]amino}piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 15.4302845
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.201844
• LogD (pH = 7.4): -1.7650886
• Log P: -0.14278996
• 摩尔折射率: 72.8339 cm^3
• 极化性: 28.612335 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.41
• LOG S: -1.53
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6