1-[1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)piperidin-4-yl]-3-(pyrrolidine-1-carbonyl)piperidine

• ChemBase编号: 722624
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)N4CCCC4)CCC3)CC2)c(C2CC2)ocn1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)C(=O)c1ncoc1C1CC1
• InChI: InChI=1S/C22H32N4O3/c27-21(24-9-1-2-10-24)17-4-3-11-26(14-17)18-7-12-25(13-8-18)22(28)19-20(16-5-6-16)29-15-23-19/h15-18H,1-14H2
• InChIKey: QEBCNFLJCUSIOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)piperidin-4-yl]-3-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-[1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)piperidin-4-yl]-3-(pyrrolidine-1-carbonyl)piperidine
• 别名: 1'-[(5-cyclopropyl-1,3-oxazol-4-yl)carbonyl]-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8273146
• LogD (pH = 7.4): -1.4536749
• Log P: 0.5243418
• 摩尔折射率: 110.4459 cm^3
• 极化性: 42.07686 Å^3
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.47
• LOG S: -2.52
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 4