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

• ChemBase编号: 719037
• 分子式: C18H29N7O2
• 平均质量: 375.46856
• 单一同位素质量: 375.2382732
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(Cc2nnc(o2)CC)CCC1)C
• Canonical SMILES: CCc1nnc(o1)CN1CCCC(C1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C18H29N7O2/c1-3-16-20-21-17(27-16)13-25-6-4-5-14(11-25)18-22-19-15(23(18)2)12-24-7-9-26-10-8-24/h14H,3-13H2,1-2H3
• InChIKey: HGRNOSIJXPXNGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-{1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-3-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]morpholine
• IUPAC传统名: 4-[(5-{1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-3-yl}-4-methyl-1,2,4-triazol-3-yl)methyl]morpholine
• 别名: 4-[(5-{1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-3-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): -2.3502805
• LogD (pH = 7.4): -0.880642
• Log P: -0.7176592
• 摩尔折射率: 105.0157 cm^3
• 极化性: 38.844727 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: 0.61
• LOG S: -1.45
• 极化表面积: 85.34 Å^2
• 可自由旋转的化学键: 6