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

• ChemBase编号: 596094
• 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)Cc2cc(OC)ccc2)onc1CN1CCOCC1
• Canonical SMILES: COc1cccc(c1)CN1CC(CCC1=O)c1onc(n1)CN1CCOCC1
• InChI: InChI=1S/C20H26N4O4/c1-26-17-4-2-3-15(11-17)12-24-13-16(5-6-19(24)25)20-21-18(22-28-20)14-23-7-9-27-10-8-23/h2-4,11,16H,5-10,12-14H2,1H3
• InChIKey: HBIPGMCOJSYGHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-5-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]piperidin-2-one
• IUPAC传统名: 1-[(3-methoxyphenyl)methyl]-5-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]piperidin-2-one
• 别名: 1-(3-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: 39.814 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