ethyl 1-[1-(propan-2-yl)piperidine-4-amido]cyclobutane-1-carboxylate

• ChemBase编号: 781587
• 分子式: C16H28N2O3
• 平均质量: 296.40512
• 单一同位素质量: 296.20999277
• SMILES: N(C(=O)C1CCN(CC1)C(C)C)C1(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1(CCC1)NC(=O)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C16H28N2O3/c1-4-21-15(20)16(8-5-9-16)17-14(19)13-6-10-18(11-7-13)12(2)3/h12-13H,4-11H2,1-3H3,(H,17,19)
• InChIKey: XACOAWTWEYAVCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[1-(propan-2-yl)piperidine-4-amido]cyclobutane-1-carboxylate
• IUPAC传统名: ethyl 1-(1-isopropylpiperidine-4-amido)cyclobutane-1-carboxylate
• 别名: ethyl 1-{[(1-isopropylpiperidin-4-yl)carbonyl]amino}cyclobutanecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8019936
• LogD (pH = 7.4): -0.48552588
• Log P: 1.5723622
• 摩尔折射率: 81.7106 cm^3
• 极化性: 32.251156 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.581391

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.46
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6