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

• ChemBase编号: 660553
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: n1c(noc1CN1CCC(C(N2CCCC2)C)CC1)c1ccccc1
• Canonical SMILES: CC(N1CCCC1)C1CCN(CC1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H28N4O/c1-16(24-11-5-6-12-24)17-9-13-23(14-10-17)15-19-21-20(22-25-19)18-7-3-2-4-8-18/h2-4,7-8,16-17H,5-6,9-15H2,1H3
• InChIKey: VSPGPDXWEFPFKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-[1-(pyrrolidin-1-yl)ethyl]piperidine
• IUPAC传统名: 1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-[1-(pyrrolidin-1-yl)ethyl]piperidine
• 别名: 1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-[1-(1-pyrrolidinyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8379605
• LogD (pH = 7.4): 0.10586459
• Log P: 3.4953585
• 摩尔折射率: 112.1838 cm^3
• 极化性: 39.418686 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.05
• LOG S: -1.79
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5