benzyl 4-carbamoylpiperidine-1-carboxylate

• ChemBase编号: 80454
• 分子式: C14H18N2O3
• 平均质量: 262.30432
• 单一同位素质量: 262.13174245
• SMILES: N1(C(=O)OCc2ccccc2)CCC(C(=O)N)CC1
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)N)OCc1ccccc1
• InChI: InChI=1S/C14H18N2O3/c15-13(17)12-6-8-16(9-7-12)14(18)19-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H2,15,17)
• InChIKey: UNJWOPBEKPMSGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 4-carbamoylpiperidine-1-carboxylate
• IUPAC传统名: benzyl 4-carbamoylpiperidine-1-carboxylate
• 别名: benzyl 4-(aminocarbonyl)tetrahydro-1(2H)-pyridinecarboxylate; Benzyl 4-carbaMoylpiperidine-1-carboxylate

登记号

• CAS号: 167757-45-1
• MDL号: MFCD01568760
• PubChem SID: 162067574
• PubChem CID: 2776131

理论计算性质

• Acid pKa: 15.938243
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.026996
• LogD (pH = 7.4): 1.0269961
• Log P: 1.0269961
• 摩尔折射率: 70.6996 cm^3
• 极化性: 27.454065 Å^3
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95%; 97%