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

• ChemBase编号: 327338
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)N4CCCC4)CCC3)CC2)nonc1C
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)C(=O)c1nonc1C
• InChI: InChI=1S/C19H29N5O3/c1-14-17(21-27-20-14)19(26)23-11-6-16(7-12-23)24-10-4-5-15(13-24)18(25)22-8-2-3-9-22/h15-16H,2-13H2,1H3
• InChIKey: ZGGVZIWBWAOULW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.653279
• LogD (pH = 7.4): -2.238982
• Log P: -0.32066476
• 摩尔折射率: 102.3555 cm^3
• 极化性: 38.294125 Å^3
• 极化表面积: 82.78 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: 6
• 质子供体: 0
• Log P: 1.15
• LOG S: -2.92
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 3