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

• ChemBase编号: 703874
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: n1(c(nnc1C1CCN(Cc2cc(no2)c2ccccc2)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)Cc1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C21H28N6O/c1-25(2)15-20-22-23-21(26(20)3)17-9-11-27(12-10-17)14-18-13-19(24-28-18)16-7-5-4-6-8-16/h4-8,13,17H,9-12,14-15H2,1-3H3
• InChIKey: JLYGIVIIUODTNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[(4-methyl-5-{1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]amine
• IUPAC传统名: dimethyl[(4-methyl-5-{1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl}-1,2,4-triazol-3-yl)methyl]amine
• 别名: N,N-dimethyl-1-(4-methyl-5-{1-[(3-phenylisoxazol-5-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8970513
• LogD (pH = 7.4): 0.9004105
• Log P: 1.7843493
• 摩尔折射率: 112.8587 cm^3
• 极化性: 43.37482 Å^3
• 极化表面积: 63.22 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: 6
• 质子供体: 0
• Log P: 1.12
• LOG S: -1.92
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 6