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

• ChemBase编号: 793614
• 分子式: C20H33N5O3
• 平均质量: 391.50772
• 单一同位素质量: 391.25833994
• SMILES: c1(nc(on1)CCC)N1CCC(N2CC(C(=O)N3CCOCC3)CCC2)CC1
• Canonical SMILES: CCCc1onc(n1)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C20H33N5O3/c1-2-4-18-21-20(22-28-18)24-9-6-17(7-10-24)25-8-3-5-16(15-25)19(26)23-11-13-27-14-12-23/h16-17H,2-15H2,1H3
• InChIKey: SDKLRBMEIJODDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.9549551
• LogD (pH = 7.4): -0.55356985
• Log P: 1.384004
• 摩尔折射率: 109.0864 cm^3
• 极化性: 40.92748 Å^3
• 极化表面积: 74.94 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: 6
• 质子供体: 0
• Log P: 0.97
• LOG S: -2.88
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 5