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

• ChemBase编号: 426199
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• SMILES: n1c(onc1CCC)CN1CCC(C(N2CCCC2)C)CC1
• Canonical SMILES: CCCc1noc(n1)CN1CCC(CC1)C(N1CCCC1)C
• InChI: InChI=1S/C17H30N4O/c1-3-6-16-18-17(22-19-16)13-20-11-7-15(8-12-20)14(2)21-9-4-5-10-21/h14-15H,3-13H2,1-2H3
• InChIKey: OBXWOSWXQBEAGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-4-[1-(pyrrolidin-1-yl)ethyl]piperidine
• IUPAC传统名: 1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-4-[1-(pyrrolidin-1-yl)ethyl]piperidine
• 别名: 1-[(3-propyl-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): -2.1573868
• LogD (pH = 7.4): -0.5394417
• Log P: 2.721228
• 摩尔折射率: 90.625 cm^3
• 极化性: 34.572643 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: 2.27
• LOG S: -0.97
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4