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

• ChemBase编号: 360259
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: n1c(noc1CN1CCC(CCN2CCCC2)CC1)C1CC1
• Canonical SMILES: C1CCN(C1)CCC1CCN(CC1)Cc1onc(n1)C1CC1
• InChI: InChI=1S/C17H28N4O/c1-2-9-20(8-1)10-5-14-6-11-21(12-7-14)13-16-18-17(19-22-16)15-3-4-15/h14-15H,1-13H2
• InChIKey: YYHZEPOOOXXZJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-4-[2-(pyrrolidin-1-yl)ethyl]piperidine
• IUPAC传统名: 1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-4-[2-(pyrrolidin-1-yl)ethyl]piperidine
• 别名: 1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-4-[2-(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): -2.6124902
• LogD (pH = 7.4): -0.5060404
• Log P: 2.3039908
• 摩尔折射率: 89.0555 cm^3
• 极化性: 33.845123 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.71
• LOG S: -1.39
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6