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

• ChemBase编号: 395277
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1c(C2CN(C(=O)CC2)CCc2ccccc2)onc1CN1CCOCC1
• Canonical SMILES: O=C1CCC(CN1CCc1ccccc1)c1onc(n1)CN1CCOCC1
• InChI: InChI=1S/C20H26N4O3/c25-19-7-6-17(14-24(19)9-8-16-4-2-1-3-5-16)20-21-18(22-27-20)15-23-10-12-26-13-11-23/h1-5,17H,6-15H2
• InChIKey: MQXXSVYGJNUISN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7867687
• LogD (pH = 7.4): 1.8005522
• Log P: 1.800731
• 摩尔折射率: 102.8081 cm^3
• 极化性: 39.114777 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: 1.51
• LOG S: -3.19
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6