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

• ChemBase编号: 404454
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: n1c(onc1COc1ccccc1)CN(CC1(N2CCCCC2)CCCCC1)C
• Canonical SMILES: CN(CC1(CCCCC1)N1CCCCC1)Cc1onc(n1)COc1ccccc1
• InChI: InChI=1S/C23H34N4O2/c1-26(19-23(13-7-3-8-14-23)27-15-9-4-10-16-27)17-22-24-21(25-29-22)18-28-20-11-5-2-6-12-20/h2,5-6,11-12H,3-4,7-10,13-19H2,1H3
• InChIKey: CCYLKSPFSGKUIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.58303267
• LogD (pH = 7.4): 1.5890567
• Log P: 4.189981
• 摩尔折射率: 116.1952 cm^3
• 极化性: 44.92182 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.59
• LOG S: -2.71
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 8