N1,N1-dimethyl-N4,N4-bis(1,3-oxazol-4-ylmethyl)piperidine-1,4-dicarboxamide

• ChemBase编号: 617163
• 分子式: C17H23N5O4
• 平均质量: 361.39562
• 单一同位素质量: 361.17500424
• SMILES: C(=O)(N1CCC(C(=O)N(Cc2ncoc2)Cc2ncoc2)CC1)N(C)C
• Canonical SMILES: CN(C(=O)N1CCC(CC1)C(=O)N(Cc1ncoc1)Cc1ncoc1)C
• InChI: InChI=1S/C17H23N5O4/c1-20(2)17(24)21-5-3-13(4-6-21)16(23)22(7-14-9-25-11-18-14)8-15-10-26-12-19-15/h9-13H,3-8H2,1-2H3
• InChIKey: FXQNGXXRVCVQPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1,N1-dimethyl-N4,N4-bis(1,3-oxazol-4-ylmethyl)piperidine-1,4-dicarboxamide
• IUPAC传统名: N1,N1-dimethyl-N4,N4-bis(1,3-oxazol-4-ylmethyl)piperidine-1,4-dicarboxamide
• 别名: N~1~,N~1~-dimethyl-N~4~,N~4~-bis(1,3-oxazol-4-ylmethyl)piperidine-1,4-dicarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.259939
• LogD (pH = 7.4): -1.2599367
• Log P: -1.2599367
• 摩尔折射率: 92.3265 cm^3
• 极化性: 35.093285 Å^3
• 极化表面积: 95.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.97
• LOG S: -2.32
• 极化表面积: 95.92 Å^2
• 可自由旋转的化学键: 5