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

• ChemBase编号: 753190
• 分子式: C19H30N6O2
• 平均质量: 374.4805
• 单一同位素质量: 374.24302423
• SMILES: n1(c(nnc1C1CCN(Cc2c(onc2C)C)CC1)CN1CCOCC1)C
• Canonical SMILES: Cc1onc(c1CN1CCC(CC1)c1nnc(n1C)CN1CCOCC1)C
• InChI: InChI=1S/C19H30N6O2/c1-14-17(15(2)27-22-14)12-24-6-4-16(5-7-24)19-21-20-18(23(19)3)13-25-8-10-26-11-9-25/h16H,4-13H2,1-3H3
• InChIKey: UUXQYTODGGPUCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]morpholine
• IUPAC传统名: 4-[(5-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]piperidin-4-yl}-4-methyl-1,2,4-triazol-3-yl)methyl]morpholine
• 别名: 4-[(5-{1-[(3,5-dimethylisoxazol-4-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): -2.7397854
• LogD (pH = 7.4): -0.8948117
• Log P: -0.05629647
• 摩尔折射率: 107.0327 cm^3
• 极化性: 39.61473 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: 0.38
• LOG S: -1.25
• 极化表面积: 72.45 Å^2
• 可自由旋转的化学键: 5