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

• ChemBase编号: 732631
• 分子式: C25H38N4O3
• 平均质量: 442.59422
• 单一同位素质量: 442.2943911
• SMILES: n1c(onc1Cc1cc(c(cc1)OC)OC)CN(CC1(N2CCCCC2)CCCCC1)C
• Canonical SMILES: COc1cc(ccc1OC)Cc1noc(n1)CN(CC1(CCCCC1)N1CCCCC1)C
• InChI: InChI=1S/C25H38N4O3/c1-28(19-25(12-6-4-7-13-25)29-14-8-5-9-15-29)18-24-26-23(27-32-24)17-20-10-11-21(30-2)22(16-20)31-3/h10-11,16H,4-9,12-15,17-19H2,1-3H3
• InChIKey: MZEMNJBEAVHELW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(methyl){[1-(piperidin-1-yl)cyclohexyl]methyl}amine
• IUPAC传统名: ({3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(methyl){[1-(piperidin-1-yl)cyclohexyl]methyl}amine
• 别名: 1-[3-(3,4-dimethoxybenzyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.50557303
• LogD (pH = 7.4): 1.5046716
• Log P: 4.1157904
• 摩尔折射率: 127.8814 cm^3
• 极化性: 49.20136 Å^3
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.63
• LOG S: -2.78
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 7