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

• ChemBase编号: 375606
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)c2cc3nc[nH]c3cc2)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)c1ccc2c(c1)nc[nH]2)C
• InChI: InChI=1S/C19H25N7O/c1-24(2)11-17-22-23-18(25(17)3)14-5-4-8-26(10-14)19(27)13-6-7-15-16(9-13)21-12-20-15/h6-7,9,12,14H,4-5,8,10-11H2,1-3H3,(H,20,21)
• InChIKey: MQDAFEMBROQJFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.748741
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.86708903
• LogD (pH = 7.4): 0.21290807
• Log P: 0.2654884
• 摩尔折射率: 105.8606 cm^3
• 极化性: 40.294716 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: -0.45
• LOG S: -2.81
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 4