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

• ChemBase编号: 631583
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: n1(c(nnc1C1CCN(Cc2nc(oc2)c2ccccc2)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)Cc1coc(n1)c1ccccc1)C
• InChI: InChI=1S/C21H28N6O/c1-25(2)14-19-23-24-20(26(19)3)16-9-11-27(12-10-16)13-18-15-28-21(22-18)17-7-5-4-6-8-17/h4-8,15-16H,9-14H2,1-3H3
• InChIKey: IPPNMRHMBNJMPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[(4-methyl-5-{1-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]amine
• IUPAC传统名: dimethyl[(4-methyl-5-{1-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl}-1,2,4-triazol-3-yl)methyl]amine
• 别名: N,N-dimethyl-1-(4-methyl-5-{1-[(2-phenyl-1,3-oxazol-4-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): -1.5284623
• LogD (pH = 7.4): 1.1194189
• Log P: 1.5148606
• 摩尔折射率: 122.0638 cm^3
• 极化性: 42.69053 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: 1.8
• LOG S: -2.5
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 6