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

• ChemBase编号: 418092
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: n1c(C2CN(C(=O)CC2)CCCc2ccccc2)onc1CN1CCOCC1
• Canonical SMILES: O=C1CCC(CN1CCCc1ccccc1)c1onc(n1)CN1CCOCC1
• InChI: InChI=1S/C21H28N4O3/c26-20-9-8-18(15-25(20)10-4-7-17-5-2-1-3-6-17)21-22-19(23-28-21)16-24-11-13-27-14-12-24/h1-3,5-6,18H,4,7-16H2
• InChIKey: MAFHXLPMXZZLJZ-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-(3-phenylpropyl)piperidin-2-one
• IUPAC传统名: 5-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]-1-(3-phenylpropyl)piperidin-2-one
• 别名: 5-[3-(4-morpholinylmethyl)-1,2,4-oxadiazol-5-yl]-1-(3-phenylpropyl)-2-piperidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.207008
• LogD (pH = 7.4): 2.2207916
• Log P: 2.2209702
• 摩尔折射率: 107.4091 cm^3
• 极化性: 40.952003 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.66
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7