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

• ChemBase编号: 538589
• 分子式: C18H29N5O4
• 平均质量: 379.45396
• 单一同位素质量: 379.22195443
• SMILES: n1c(C2CN(C(=O)CC2)CCN2CCOCC2)onc1CN1CCOCC1
• Canonical SMILES: O=C1CCC(CN1CCN1CCOCC1)c1onc(n1)CN1CCOCC1
• InChI: InChI=1S/C18H29N5O4/c24-17-2-1-15(13-23(17)4-3-21-5-9-25-10-6-21)18-19-16(20-27-18)14-22-7-11-26-12-8-22/h15H,1-14H2
• InChIKey: GZQDISPLUGMPTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: -0.93
• LOG S: -2.48
• 极化表面积: 84.17 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 8

JChem

• LogD (pH = 5.5): -1.2017041
• LogD (pH = 7.4): -0.5125318
• Log P: -0.49113366
• 摩尔折射率: 100.5341 cm^3
• 极化性: 38.443157 Å^3
• 极化表面积: 84.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 7
• 质子供体: 0