1-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-4-(3-methylphenoxy)piperidine

• ChemBase编号: 338992
• 分子式: C22H24ClN3O2
• 平均质量: 397.89786
• 单一同位素质量: 397.1557047
• SMILES: n1c(onc1Cc1c(Cl)cccc1)CN1CCC(Oc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)Cc1onc(n1)Cc1ccccc1Cl
• InChI: InChI=1S/C22H24ClN3O2/c1-16-5-4-7-19(13-16)27-18-9-11-26(12-10-18)15-22-24-21(25-28-22)14-17-6-2-3-8-20(17)23/h2-8,13,18H,9-12,14-15H2,1H3
• InChIKey: VXMXAHIFPMTQQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-4-(3-methylphenoxy)piperidine
• IUPAC传统名: 1-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-4-(3-methylphenoxy)piperidine
• 别名: 1-{[3-(2-chlorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(3-methylphenoxy)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8546128
• LogD (pH = 7.4): 4.8531938
• Log P: 4.9060545
• 摩尔折射率: 111.7203 cm^3
• 极化性: 42.538555 Å^3
• 极化表面积: 51.39 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: 4.31
• LOG S: -4.57
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6