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

• ChemBase编号: 538108
• 分子式: C16H20ClN3O
• 平均质量: 305.8025
• 单一同位素质量: 305.12948996
• SMILES: n1c(onc1C)CC1CCN(Cc2ccc(Cl)cc2)CC1
• Canonical SMILES: Clc1ccc(cc1)CN1CCC(CC1)Cc1onc(n1)C
• InChI: InChI=1S/C16H20ClN3O/c1-12-18-16(21-19-12)10-13-6-8-20(9-7-13)11-14-2-4-15(17)5-3-14/h2-5,13H,6-11H2,1H3
• InChIKey: HQOFEGCBQGXYPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0787684
• LogD (pH = 7.4): 2.8297043
• Log P: 3.4193625
• 摩尔折射率: 85.458 cm^3
• 极化性: 32.26957 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.66
• LOG S: -2.69
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4