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

• ChemBase编号: 497500
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2nc(no2)CCC)C)C1)CC1CCCCC1
• Canonical SMILES: CCCc1noc(n1)CN(C(=O)C1CCC(=O)N(C1)CC1CCCCC1)C
• InChI: InChI=1S/C20H32N4O3/c1-3-7-17-21-18(27-22-17)14-23(2)20(26)16-10-11-19(25)24(13-16)12-15-8-5-4-6-9-15/h15-16H,3-14H2,1-2H3
• InChIKey: LTNUYHDCINJXPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-methyl-6-oxo-N-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-methyl-6-oxo-N-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-methyl-6-oxo-N-[(3-propyl-1,2,4-oxadiazol-5-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): 2.4896445
• LogD (pH = 7.4): 2.489645
• Log P: 2.489645
• 摩尔折射率: 103.6101 cm^3
• 极化性: 39.50456 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.23
• LOG S: -2.48
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5