ethyl 4-[3-(azocan-1-yl)propanamido]piperidine-1-carboxylate

• ChemBase编号: 703665
• 分子式: C18H33N3O3
• 平均质量: 339.47292
• 单一同位素质量: 339.25219193
• SMILES: N1(C(=O)OCC)CCC(NC(=O)CCN2CCCCCCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)CCN1CCCCCCC1
• InChI: InChI=1S/C18H33N3O3/c1-2-24-18(23)21-14-8-16(9-15-21)19-17(22)10-13-20-11-6-4-3-5-7-12-20/h16H,2-15H2,1H3,(H,19,22)
• InChIKey: NYPMLMHNPWTXDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[3-(azocan-1-yl)propanamido]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[3-(azocan-1-yl)propanamido]piperidine-1-carboxylate
• 别名: ethyl 4-[(3-azocan-1-ylpropanoyl)amino]piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 15.904507
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1693964
• LogD (pH = 7.4): -1.2655056
• Log P: 1.291202
• 摩尔折射率: 94.9295 cm^3
• 极化性: 37.071556 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.69
• LOG S: -3.98
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6