4-{[5-(1-cyclopentylpiperidin-3-yl)-1,2,4-oxadiazol-3-yl]methyl}morpholine

• ChemBase编号: 598525
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: n1c(onc1CN1CCOCC1)C1CN(C2CCCC2)CCC1
• Canonical SMILES: O1CCN(CC1)Cc1noc(n1)C1CCCN(C1)C1CCCC1
• InChI: InChI=1S/C17H28N4O2/c1-2-6-15(5-1)21-7-3-4-14(12-21)17-18-16(19-23-17)13-20-8-10-22-11-9-20/h14-15H,1-13H2
• InChIKey: CEBMULKSDMNAEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(1-cyclopentylpiperidin-3-yl)-1,2,4-oxadiazol-3-yl]methyl}morpholine
• IUPAC传统名: 4-{[5-(1-cyclopentylpiperidin-3-yl)-1,2,4-oxadiazol-3-yl]methyl}morpholine
• 别名: 4-{[5-(1-cyclopentyl-3-piperidinyl)-1,2,4-oxadiazol-3-yl]methyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4156041
• LogD (pH = 7.4): 0.17632063
• Log P: 1.957799
• 摩尔折射率: 90.2282 cm^3
• 极化性: 34.550255 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.84
• LOG S: -2.1
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 4