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

• ChemBase编号: 445211
• 分子式: C19H30N6O2
• 平均质量: 374.4805
• 单一同位素质量: 374.24302423
• SMILES: n1(c(nnc1C1CCN(Cc2onc(c2)CC)CC1)CN1CCOCC1)C
• Canonical SMILES: CCc1noc(c1)CN1CCC(CC1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C19H30N6O2/c1-3-16-12-17(27-22-16)13-24-6-4-15(5-7-24)19-21-20-18(23(19)2)14-25-8-10-26-11-9-25/h12,15H,3-11,13-14H2,1-2H3
• InChIKey: ORNPIPACTJVWIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-{1-[(3-ethyl-1,2-oxazol-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-oxazol-5-yl)methyl]piperidin-4-yl}-4-methyl-1,2,4-triazol-3-yl)methyl]morpholine
• 别名: 4-[(5-{1-[(3-ethylisoxazol-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.9658972
• LogD (pH = 7.4): -0.16842076
• Log P: 0.3646792
• 摩尔折射率: 106.3874 cm^3
• 极化性: 39.690628 Å^3
• 极化表面积: 72.45 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: 0.45
• LOG S: -1.31
• 极化表面积: 72.45 Å^2
• 可自由旋转的化学键: 6