N-(1-cycloheptylpiperidin-3-yl)-4-methyl-1,2,5-oxadiazole-3-carboxamide

• ChemBase编号: 826922
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1(C(=O)NC2CN(C3CCCCCC3)CCC2)nonc1C
• Canonical SMILES: O=C(c1nonc1C)NC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C16H26N4O2/c1-12-15(19-22-18-12)16(21)17-13-7-6-10-20(11-13)14-8-4-2-3-5-9-14/h13-14H,2-11H2,1H3,(H,17,21)
• InChIKey: MUCJOKNGYLUBNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptylpiperidin-3-yl)-4-methyl-1,2,5-oxadiazole-3-carboxamide
• IUPAC传统名: N-(1-cycloheptylpiperidin-3-yl)-4-methyl-1,2,5-oxadiazole-3-carboxamide
• 别名: N-(1-cycloheptyl-3-piperidinyl)-4-methyl-1,2,5-oxadiazole-3-carboxamide

理论计算性质

JChem

• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 11.812447
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2907723
• LogD (pH = 7.4): 0.3273453
• Log P: 1.8816762
• 摩尔折射率: 85.4687 cm^3
• 极化性: 32.24614 Å^3

Provided by Chembridge

• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 3.6
• LOG S: -2.92