({5-[1-(1H-1,3-benzodiazole-5-carbonyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

• ChemBase编号: 708348
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: n1(c(nnc1C1CCN(C(=O)c2cc3nc[nH]c3cc2)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)c1ccc2c(c1)nc[nH]2)C
• InChI: InChI=1S/C19H25N7O/c1-24(2)11-17-22-23-18(25(17)3)13-6-8-26(9-7-13)19(27)14-4-5-15-16(10-14)21-12-20-15/h4-5,10,12-13H,6-9,11H2,1-3H3,(H,20,21)
• InChIKey: MVLMYFUNQNNMDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[1-(1H-1,3-benzodiazole-5-carbonyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({5-[1-(1H-1,3-benzodiazole-5-carbonyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: ({5-[1-(1H-benzimidazol-5-ylcarbonyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

理论计算性质

JChem

• Acid pKa: 11.749054
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0243186
• LogD (pH = 7.4): 0.056846917
• Log P: 0.109580934
• 摩尔折射率: 106.0146 cm^3
• 极化性: 40.294796 Å^3
• 极化表面积: 82.94 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: 5
• 质子供体: 1
• Log P: -0.5
• LOG S: -2.76
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 4