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

• ChemBase编号: 538979
• 分子式: C20H21N3O
• 平均质量: 319.40024
• 单一同位素质量: 319.16846231
• SMILES: n1c(noc1CN1CC(c2ccccc2)CCC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C1CCCN(C1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H21N3O/c1-3-8-16(9-4-1)18-12-7-13-23(14-18)15-19-21-20(22-24-19)17-10-5-2-6-11-17/h1-6,8-11,18H,7,12-15H2
• InChIKey: SUNCVSDWOKKGEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine
• IUPAC传统名: 3-phenyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine
• 别名: 3-phenyl-1-[(3-phenyl-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): 1.952804
• LogD (pH = 7.4): 3.7421837
• Log P: 4.5807033
• 摩尔折射率: 106.6635 cm^3
• 极化性: 37.101696 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: 4.18
• LOG S: -3.92
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4