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

• ChemBase编号: 707812
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: n1c(noc1C)CC1CCN(Cc2cc(c3c(C)cccc3)ccc2)CC1
• Canonical SMILES: Cc1onc(n1)CC1CCN(CC1)Cc1cccc(c1)c1ccccc1C
• InChI: InChI=1S/C23H27N3O/c1-17-6-3-4-9-22(17)21-8-5-7-20(14-21)16-26-12-10-19(11-13-26)15-23-24-18(2)27-25-23/h3-9,14,19H,10-13,15-16H2,1-2H3
• InChIKey: ISPHOKJSPSBWCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-{[3-(2-methylphenyl)phenyl]methyl}piperidine
• IUPAC传统名: 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-{[3-(2-methylphenyl)phenyl]methyl}piperidine
• 别名: 1-[(2'-methylbiphenyl-3-yl)methyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7206033
• LogD (pH = 7.4): 3.3586373
• Log P: 5.0119357
• 摩尔折射率: 110.8306 cm^3
• 极化性: 43.158813 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.29
• LOG S: -4.49
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5