4-[2-(4-{[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]methyl}phenoxy)ethyl]morpholine

• ChemBase编号: 820896
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: n1c(noc1)C1CCN(Cc2ccc(cc2)OCCN2CCOCC2)CC1
• Canonical SMILES: O1CCN(CC1)CCOc1ccc(cc1)CN1CCC(CC1)c1nocn1
• InChI: InChI=1S/C20H28N4O3/c1-3-19(26-14-11-23-9-12-25-13-10-23)4-2-17(1)15-24-7-5-18(6-8-24)20-21-16-27-22-20/h1-4,16,18H,5-15H2
• InChIKey: BTHWKPQNELMHBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-{[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]methyl}phenoxy)ethyl]morpholine
• IUPAC传统名: 4-[2-(4-{[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]methyl}phenoxy)ethyl]morpholine
• 别名: 4-[2-(4-{[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]methyl}phenoxy)ethyl]morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.7744776
• LogD (pH = 7.4): 1.121924
• Log P: 1.9379915
• 摩尔折射率: 105.1942 cm^3
• 极化性: 40.019947 Å^3
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.81
• LOG S: -1.6
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 7