2-(piperidin-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 309403
• 分子式: C11H22N2O
• 平均质量: 198.30518
• 单一同位素质量: 198.17321333
• SMILES: N1(CC2OCCCNC2)CCCCC1
• Canonical SMILES: C1CCN(CC1)CC1CNCCCO1
• InChI: InChI=1S/C11H22N2O/c1-2-6-13(7-3-1)10-11-9-12-5-4-8-14-11/h11-12H,1-10H2
• InChIKey: PVKKESOUKDFXRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(piperidin-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 2-(piperidin-1-ylmethyl)-1,4-oxazepane
• 别名: 2-(1-piperidinylmethyl)-1,4-oxazepane

登记号

• CAS号: 933683-16-0
• MDL号: MFCD17078881

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.6995497
• LogD (pH = 7.4): -2.2237656
• Log P: 0.57735854
• 摩尔折射率: 58.4646 cm^3
• 极化性: 23.27968 Å^3
• 极化表面积: 24.5 Å^2