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

• ChemBase编号: 579548
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: n1(c(nnc1C1CCN(C(=O)c2noc(c2)C(C)C)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)c1noc(c1)C(C)C)C
• InChI: InChI=1S/C18H28N6O2/c1-12(2)15-10-14(21-26-15)18(25)24-8-6-13(7-9-24)17-20-19-16(23(17)5)11-22(3)4/h10,12-13H,6-9,11H2,1-5H3
• InChIKey: OKLXHNPIEMSDFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[(4-methyl-5-{1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]amine
• IUPAC传统名: ({5-[1-(5-isopropyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: 1-(5-{1-[(5-isopropylisoxazol-3-yl)carbonyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.37811777
• LogD (pH = 7.4): 0.6094357
• Log P: 0.660775
• 摩尔折射率: 102.3194 cm^3
• 极化性: 37.460354 Å^3
• 极化表面积: 80.29 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: 6
• 质子供体: 0
• Log P: -0.46
• LOG S: -2.75
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 5