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

• ChemBase编号: 539921
• 分子式: C20H34N4O
• 平均质量: 346.51016
• 单一同位素质量: 346.27326173
• SMILES: n1c(onc1CC1CC1)CN(CC1(N2CCCCC2)CCCCC1)C
• Canonical SMILES: CN(CC1(CCCCC1)N1CCCCC1)Cc1onc(n1)CC1CC1
• InChI: InChI=1S/C20H34N4O/c1-23(15-19-21-18(22-25-19)14-17-8-9-17)16-20(10-4-2-5-11-20)24-12-6-3-7-13-24/h17H,2-16H2,1H3
• InChIKey: UVLAHFDOBOEHBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.0021271033
• LogD (pH = 7.4): 0.99618393
• Log P: 3.608547
• 摩尔折射率: 102.2074 cm^3
• 极化性: 39.368908 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.15
• LOG S: -2.45
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 7