4-[(5-{1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]morpholine

• ChemBase编号: 313969
• 分子式: C18H29N7O2
• 平均质量: 375.46856
• 单一同位素质量: 375.2382732
• SMILES: n1(c(nnc1C1CCN(Cc2nc(no2)CC)CC1)CN1CCOCC1)C
• Canonical SMILES: CCc1noc(n1)CN1CCC(CC1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C18H29N7O2/c1-3-15-19-17(27-22-15)13-24-6-4-14(5-7-24)18-21-20-16(23(18)2)12-25-8-10-26-11-9-25/h14H,3-13H2,1-2H3
• InChIKey: PVOJJTZNPFJSLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-{1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]morpholine
• IUPAC传统名: 4-[(5-{1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}-4-methyl-1,2,4-triazol-3-yl)methyl]morpholine
• 别名: 4-[(5-{1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.1001801
• LogD (pH = 7.4): 0.1862767
• Log P: 0.28277725
• 摩尔折射率: 105.0439 cm^3
• 极化性: 38.844734 Å^3
• 极化表面积: 85.34 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: 8
• 质子供体: 0
• Log P: 0.39
• LOG S: -1.26
• 极化表面积: 85.34 Å^2
• 可自由旋转的化学键: 6