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

• ChemBase编号: 674633
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: n1c(C2CN(C(=O)CC2)Cc2c(OC)cccc2)onc1CN1CCOCC1
• Canonical SMILES: COc1ccccc1CN1CC(CCC1=O)c1onc(n1)CN1CCOCC1
• InChI: InChI=1S/C20H26N4O4/c1-26-17-5-3-2-4-15(17)12-24-13-16(6-7-19(24)25)20-21-18(22-28-20)14-23-8-10-27-11-9-23/h2-5,16H,6-14H2,1H3
• InChIKey: AIKABRARMPKFDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.316385
• LogD (pH = 7.4): 1.3301686
• Log P: 1.3303472
• 摩尔折射率: 104.5163 cm^3
• 极化性: 39.814205 Å^3
• 极化表面积: 80.93 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: 7
• 质子供体: 0
• Log P: 0.93
• LOG S: -2.81
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 6