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

• ChemBase编号: 567691
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)c2noc(c2)C)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)c1noc(c1)C)C
• InChI: InChI=1S/C16H24N6O2/c1-11-8-13(19-24-11)16(23)22-7-5-6-12(9-22)15-18-17-14(21(15)4)10-20(2)3/h8,12H,5-7,9-10H2,1-4H3
• InChIKey: TUZBJHGUJRNTMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({4-methyl-5-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methyl)amine
• IUPAC传统名: dimethyl({4-methyl-5-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-yl}methyl)amine
• 别名: N,N-dimethyl-1-(4-methyl-5-{1-[(5-methylisoxazol-3-yl)carbonyl]piperidin-3-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): -1.108466
• LogD (pH = 7.4): -0.12199972
• Log P: -0.07081274
• 摩尔折射率: 93.1698 cm^3
• 极化性: 33.796494 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.29
• LOG S: -1.83
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 4