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

• ChemBase编号: 508737
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: n1c(noc1CN1C(CC=C)(CC=C)CCCC1)c1ccccc1
• Canonical SMILES: C=CCC1(CC=C)CCCCN1Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H25N3O/c1-3-12-20(13-4-2)14-8-9-15-23(20)16-18-21-19(22-24-18)17-10-6-5-7-11-17/h3-7,10-11H,1-2,8-9,12-16H2
• InChIKey: OKZSUTYTMUMSMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2,2-bis(prop-2-en-1-yl)piperidine
• IUPAC传统名: 1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2,2-bis(prop-2-en-1-yl)piperidine
• 别名: 2,2-diallyl-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): 1.7733792
• LogD (pH = 7.4): 3.492808
• Log P: 4.918817
• 摩尔折射率: 109.4921 cm^3
• 极化性: 38.15771 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.8
• LOG S: -3.59
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 7