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

• ChemBase编号: 703523
• 分子式: C20H27N7O
• 平均质量: 381.47468
• 单一同位素质量: 381.22770852
• SMILES: n1(c(nnc1C1CCN(Cc2nc(no2)c2ccccc2)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)Cc1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C20H27N7O/c1-25(2)13-17-22-23-20(26(17)3)16-9-11-27(12-10-16)14-18-21-19(24-28-18)15-7-5-4-6-8-15/h4-8,16H,9-14H2,1-3H3
• InChIKey: RHSRBWYHRGLZIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[(4-methyl-5-{1-[(3-phenyl-1,2,4-oxadiazol-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-1,2,4-oxadiazol-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-phenyl-1,2,4-oxadiazol-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.081308
• LogD (pH = 7.4): 1.4769589
• Log P: 1.7697384
• 摩尔折射率: 122.1292 cm^3
• 极化性: 41.821335 Å^3
• 极化表面积: 76.11 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: 2.43
• LOG S: -3.05
• 极化表面积: 76.11 Å^2
• 可自由旋转的化学键: 6