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

• ChemBase编号: 608632
• 分子式: C18H29N7O2
• 平均质量: 375.46856
• 单一同位素质量: 375.2382732
• SMILES: n1(c(nnc1C1CCN(c2nc(on2)CCC)CC1)CN1CCOCC1)C
• Canonical SMILES: CCCc1onc(n1)N1CCC(CC1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C18H29N7O2/c1-3-4-16-19-18(22-27-16)25-7-5-14(6-8-25)17-21-20-15(23(17)2)13-24-9-11-26-12-10-24/h14H,3-13H2,1-2H3
• InChIKey: QWOFEOBYIRHBBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-methyl-5-[1-(5-propyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)morpholine
• IUPAC传统名: 4-({4-methyl-5-[1-(5-propyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)morpholine
• 别名: 4-({4-methyl-5-[1-(5-propyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]-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): 0.96419495
• LogD (pH = 7.4): 1.0388156
• Log P: 1.0398548
• 摩尔折射率: 105.9661 cm^3
• 极化性: 38.46747 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: 7
• 质子供体: 0
• Log P: 0.23
• LOG S: -2.44
• 极化表面积: 85.34 Å^2
• 可自由旋转的化学键: 6