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

• ChemBase编号: 509513
• 分子式: C20H30N4OS
• 平均质量: 374.5434
• 单一同位素质量: 374.2140326
• SMILES: c1(nc(on1)CN(CC1(N2CCCCC2)CCCCC1)C)c1sccc1
• Canonical SMILES: CN(CC1(CCCCC1)N1CCCCC1)Cc1onc(n1)c1cccs1
• InChI: InChI=1S/C20H30N4OS/c1-23(15-18-21-19(22-25-18)17-9-8-14-26-17)16-20(10-4-2-5-11-20)24-12-6-3-7-13-24/h8-9,14H,2-7,10-13,15-16H2,1H3
• InChIKey: RJEJJHVVFHHVLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5396506
• LogD (pH = 7.4): 1.5771207
• Log P: 4.1848116
• 摩尔折射率: 117.9097 cm^3
• 极化性: 41.7666 Å^3
• 极化表面积: 45.4 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: 0
• Log P: 4.9
• LOG S: -2.79
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6