1-(5-propyl-1,2,4-oxadiazol-3-yl)-4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine

• ChemBase编号: 748897
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: c1(nc(on1)CCC)N1CCC(N2CC(C(=O)N3CCCC3)CCC2)CC1
• Canonical SMILES: CCCc1onc(n1)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C20H33N5O2/c1-2-6-18-21-20(22-27-18)24-13-8-17(9-14-24)25-12-5-7-16(15-25)19(26)23-10-3-4-11-23/h16-17H,2-15H2,1H3
• InChIKey: DIUXRBVBOIADSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-propyl-1,2,4-oxadiazol-3-yl)-4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine
• IUPAC传统名: 1-(5-propyl-1,2,4-oxadiazol-3-yl)-4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine
• 别名: 1'-(5-propyl-1,2,4-oxadiazol-3-yl)-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3306575
• LogD (pH = 7.4): 0.070727155
• Log P: 2.008302
• 摩尔折射率: 107.5529 cm^3
• 极化性: 40.209003 Å^3
• 极化表面积: 65.71 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: 1.46
• LOG S: -3.19
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 5