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

• ChemBase编号: 532168
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(Cc2nc(oc2)C)CCC1)C
• Canonical SMILES: Cc1occ(n1)CN1CCCC(C1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C18H28N6O2/c1-14-19-16(13-26-14)11-24-5-3-4-15(10-24)18-21-20-17(22(18)2)12-23-6-8-25-9-7-23/h13,15H,3-12H2,1-2H3
• InChIKey: SVCXBTZZPSMFPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.332066
• LogD (pH = 7.4): -0.7108715
• Log P: -0.4494379
• 摩尔折射率: 100.3234 cm^3
• 极化性: 37.85437 Å^3
• 极化表面积: 72.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.35
• LOG S: -1.83
• 极化表面积: 72.45 Å^2
• 可自由旋转的化学键: 5