N-methyl-5-({3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}methyl)-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 706870
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(nc(on1)CN1CC(CCc2c(C)cccc2)CCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc(n1)CN1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C19H26N4O2/c1-14-6-3-4-8-16(14)10-9-15-7-5-11-23(12-15)13-17-21-18(22-25-17)19(24)20-2/h3-4,6,8,15H,5,7,9-13H2,1-2H3,(H,20,24)
• InChIKey: DUYDANLGDSRAHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-({3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}methyl)-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: N-methyl-5-({3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}methyl)-1,2,4-oxadiazole-3-carboxamide
• 别名: N-methyl-5-({3-[2-(2-methylphenyl)ethyl]-1-piperidinyl}methyl)-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.636047
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7922206
• LogD (pH = 7.4): 3.1391268
• Log P: 3.277294
• 摩尔折射率: 99.1316 cm^3
• 极化性: 36.94198 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.58
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6