1-[2-(morpholin-4-yl)ethyl]-5-(3-propyl-1,2,4-oxadiazol-5-yl)piperidin-2-one

• ChemBase编号: 619543
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: n1c(C2CN(C(=O)CC2)CCN2CCOCC2)onc1CCC
• Canonical SMILES: CCCc1noc(n1)C1CCC(=O)N(C1)CCN1CCOCC1
• InChI: InChI=1S/C16H26N4O3/c1-2-3-14-17-16(23-18-14)13-4-5-15(21)20(12-13)7-6-19-8-10-22-11-9-19/h13H,2-12H2,1H3
• InChIKey: GXEAXLXHGJWNHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(morpholin-4-yl)ethyl]-5-(3-propyl-1,2,4-oxadiazol-5-yl)piperidin-2-one
• IUPAC传统名: 1-[2-(morpholin-4-yl)ethyl]-5-(3-propyl-1,2,4-oxadiazol-5-yl)piperidin-2-one
• 别名: 1-[2-(4-morpholinyl)ethyl]-5-(3-propyl-1,2,4-oxadiazol-5-yl)-2-piperidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.27713108
• LogD (pH = 7.4): 0.9586943
• Log P: 0.98030347
• 摩尔折射率: 87.2585 cm^3
• 极化性: 33.162464 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.21
• LOG S: -3.04
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6