4-[4-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)piperazine-1-carbonyl]morpholine

• ChemBase编号: 635541
• 分子式: C15H23N5O3
• 平均质量: 321.37482
• 单一同位素质量: 321.18008962
• SMILES: c1(oc(nn1)C1CCC1)N1CCN(C(=O)N2CCOCC2)CC1
• Canonical SMILES: O=C(N1CCOCC1)N1CCN(CC1)c1nnc(o1)C1CCC1
• InChI: InChI=1S/C15H23N5O3/c21-15(20-8-10-22-11-9-20)19-6-4-18(5-7-19)14-17-16-13(23-14)12-2-1-3-12/h12H,1-11H2
• InChIKey: XBQVMUFQIISWSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)piperazine-1-carbonyl]morpholine
• IUPAC传统名: 4-[4-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)piperazine-1-carbonyl]morpholine
• 别名: 4-{[4-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]carbonyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.063728705
• LogD (pH = 7.4): 0.06372908
• Log P: 0.063729085
• 摩尔折射率: 85.1923 cm^3
• 极化性: 31.411808 Å^3
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.53
• LOG S: -1.99
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 2