1-{1-[(tert-butoxy)carbonyl]piperidin-3-yl}cyclopropane-1-carboxylic acid

• ChemBase编号: 246305
• 分子式: C14H23NO4
• 平均质量: 269.33672
• 单一同位素质量: 269.16270822
• SMILES: C1(CC1)(C(=O)O)C1CN(C(=O)OC(C)(C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C1(CC1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C14H23NO4/c1-13(2,3)19-12(18)15-8-4-5-10(9-15)14(6-7-14)11(16)17/h10H,4-9H2,1-3H3,(H,16,17)
• InChIKey: PKDRWNHLLPRVSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(tert-butoxy)carbonyl]piperidin-3-yl}cyclopropane-1-carboxylic acid
• IUPAC传统名: 1-[1-(tert-butoxycarbonyl)piperidin-3-yl]cyclopropane-1-carboxylic acid
• 别名: 1-{1-[(tert-butoxy)carbonyl]piperidin-3-yl}cyclopropane-1-carboxylic acid

登记号

• MDL号: MFCD23144275
• PubChem SID: 164302215
• PubChem CID: 71757946

理论计算性质

• 摩尔折射率: 69.8418 cm^3
• 极化性: 27.52776 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 4.470169
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.99803245
• LogD (pH = 7.4): -0.76769036
• Log P: 2.0652552

分子性质

理化性质

• 疏水性(logP): 2.224

产品相关信息

• 纯度: 95%