5-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-1-[2-(morpholin-4-yl)ethyl]piperidin-2-one

• ChemBase编号: 739683
• 分子式: C20H33N5O3
• 平均质量: 391.50772
• 单一同位素质量: 391.25833994
• SMILES: n1c(C2CN(C(=O)CC2)CCN2CCOCC2)onc1CC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)C1CCC(=O)N(C1)CCN1CCOCC1
• InChI: InChI=1S/C20H33N5O3/c1-23-6-4-16(5-7-23)14-18-21-20(28-22-18)17-2-3-19(26)25(15-17)9-8-24-10-12-27-13-11-24/h16-17H,2-15H2,1H3
• InChIKey: QCULVLXHCPVWPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-1-[2-(morpholin-4-yl)ethyl]piperidin-2-one
• IUPAC传统名: 5-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-1-[2-(morpholin-4-yl)ethyl]piperidin-2-one
• 别名: 5-{3-[(1-methyl-4-piperidinyl)methyl]-1,2,4-oxadiazol-5-yl}-1-[2-(4-morpholinyl)ethyl]-2-piperidinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.3451002
• LogD (pH = 7.4): -0.9541485
• Log P: 0.5267882
• 摩尔折射率: 108.332 cm^3
• 极化性: 41.307835 Å^3
• 极化表面积: 74.94 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: 0.01
• LOG S: -3.37
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 6