5-ethyl-N-methyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-1,2,4-oxadiazol-3-amine

• ChemBase编号: 681349
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• SMILES: n1c(noc1CC)N(CC1(N2CCCCC2)CCCCC1)C
• Canonical SMILES: CCc1onc(n1)N(CC1(CCCCC1)N1CCCCC1)C
• InChI: InChI=1S/C17H30N4O/c1-3-15-18-16(19-22-15)20(2)14-17(10-6-4-7-11-17)21-12-8-5-9-13-21/h3-14H2,1-2H3
• InChIKey: LAOTVBCTJRKYHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.48060992
• LogD (pH = 7.4): 1.8004277
• Log P: 3.853752
• 摩尔折射率: 91.1812 cm^3
• 极化性: 34.182617 Å^3
• 极化表面积: 45.4 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: 4
• 质子供体: 0
• Log P: 3.2
• LOG S: -3.16
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5