1-cyclopropyl-N-methyl-6-oxo-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 592006
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: n1c(noc1c1ccccc1)CN(C(=O)C1CN(C(=O)CC1)C1CC1)C
• Canonical SMILES: O=C(N(Cc1noc(n1)c1ccccc1)C)C1CCC(=O)N(C1)C1CC1
• InChI: InChI=1S/C19H22N4O3/c1-22(12-16-20-18(26-21-16)13-5-3-2-4-6-13)19(25)14-7-10-17(24)23(11-14)15-8-9-15/h2-6,14-15H,7-12H2,1H3
• InChIKey: BDOWRBBZZRGTHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-methyl-6-oxo-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-methyl-6-oxo-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-3-carboxamide
• 别名: 1-cyclopropyl-N-methyl-6-oxo-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6853821
• LogD (pH = 7.4): 1.6853824
• Log P: 1.6853824
• 摩尔折射率: 106.5093 cm^3
• 极化性: 36.953724 Å^3
• 极化表面积: 79.54 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: 5
• 质子供体: 0
• Log P: 0.86
• LOG S: -1.68
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5