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

• ChemBase编号: 826063
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(Cc2onc(c2)C)CCC1)C
• Canonical SMILES: Cc1noc(c1)CN1CCCC(C1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C18H28N6O2/c1-14-10-16(26-21-14)12-24-5-3-4-15(11-24)18-20-19-17(22(18)2)13-23-6-8-25-9-7-23/h10,15H,3-9,11-13H2,1-2H3
• InChIKey: PAKNBAZLJSKZHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methyl-5-{1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-3-yl}-4H-1,2,4-triazol-3-yl)methyl]morpholine
• IUPAC传统名: 4-[(4-methyl-5-{1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-3-yl}-1,2,4-triazol-3-yl)methyl]morpholine
• 别名: 4-[(4-methyl-5-{1-[(3-methylisoxazol-5-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): -2.7530606
• LogD (pH = 7.4): -0.9162073
• Log P: -0.17994921
• 摩尔折射率: 101.6065 cm^3
• 极化性: 37.855194 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: 0.02
• LOG S: -2.15
• 极化表面积: 72.45 Å^2
• 可自由旋转的化学键: 5