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

• ChemBase编号: 512423
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)N4CCCC4)CCC3)CC2)c(oc(c1)C)C
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C22H33N3O3/c1-16-14-20(17(2)28-16)22(27)24-12-7-19(8-13-24)25-11-5-6-18(15-25)21(26)23-9-3-4-10-23/h14,18-19H,3-13,15H2,1-2H3
• InChIKey: KEQOEOMSROQNMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.2552764
• LogD (pH = 7.4): -0.92145854
• Log P: 1.1126376
• 摩尔折射率: 110.5782 cm^3
• 极化性: 41.74739 Å^3
• 极化表面积: 57.0 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: 4
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.94
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 3