1-cyclohexyl-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 644156
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(nonc1C)CN(C(=O)C1CN(C2CCCCC2)CCC1)C
• Canonical SMILES: O=C(N(Cc1nonc1C)C)C1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C17H28N4O2/c1-13-16(19-23-18-13)12-20(2)17(22)14-7-6-10-21(11-14)15-8-4-3-5-9-15/h14-15H,3-12H2,1-2H3
• InChIKey: LEVQKBWAGUTFQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0899286
• LogD (pH = 7.4): -1.3398262
• Log P: 1.3850281
• 摩尔折射率: 89.8983 cm^3
• 极化性: 34.279068 Å^3
• 极化表面积: 62.47 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: 2.27
• LOG S: -3.48
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4