1-(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase编号: 789494
• 分子式: C14H23N9O
• 平均质量: 333.39212
• 单一同位素质量: 333.2025564
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)Cn2nnnc2)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)Cn1cnnn1)C
• InChI: InChI=1S/C14H23N9O/c1-20(2)8-12-16-17-14(21(12)3)11-5-4-6-22(7-11)13(24)9-23-10-15-18-19-23/h10-11H,4-9H2,1-3H3
• InChIKey: JYNAFDNNXVHPPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-(3-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(1,2,3,4-tetrazol-1-yl)ethanone
• 别名: N,N-dimethyl-1-{4-methyl-5-[1-(1H-tetrazol-1-ylacetyl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.858557
• LogD (pH = 7.4): -1.8720905
• Log P: -1.8209035
• 摩尔折射率: 103.2551 cm^3
• 极化性: 33.19237 Å^3
• 极化表面积: 97.86 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: 7
• 质子供体: 0
• Log P: -0.99
• LOG S: -2.1
• 极化表面积: 97.86 Å^2
• 可自由旋转的化学键: 5