4-{1-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}morpholine

• ChemBase编号: 618916
• 分子式: C19H29N5O4
• 平均质量: 391.46466
• 单一同位素质量: 391.22195443
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)N4CCOCC4)CCC3)CC2)nonc1C
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)C1CCN(CC1)C(=O)c1nonc1C
• InChI: InChI=1S/C19H29N5O4/c1-14-17(21-28-20-14)19(26)22-7-4-16(5-8-22)24-6-2-3-15(13-24)18(25)23-9-11-27-12-10-23/h15-16H,2-13H2,1H3
• InChIKey: MDMYXHWAQNZXFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• IUPAC传统名: 4-{1-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• 别名: 1'-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -4.2775764
• LogD (pH = 7.4): -2.863279
• Log P: -0.9449627
• 摩尔折射率: 103.889 cm^3
• 极化性: 39.028088 Å^3
• 极化表面积: 92.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.66
• LOG S: -2.62
• 极化表面积: 92.01 Å^2
• 可自由旋转的化学键: 3