5-methyl-2-(1-{1-[2-(morpholin-4-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-4-yl)-1H-1,3-benzodiazole

• ChemBase编号: 402962
• 分子式: C22H29N7O2
• 平均质量: 423.51136
• 单一同位素质量: 423.2382732
• SMILES: c1(nnn(c1)CCN1CCOCC1)C(=O)N1CCC(c2nc3c([nH]2)ccc(c3)C)CC1
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)C1CCN(CC1)C(=O)c1nnn(c1)CCN1CCOCC1
• InChI: InChI=1S/C22H29N7O2/c1-16-2-3-18-19(14-16)24-21(23-18)17-4-6-28(7-5-17)22(30)20-15-29(26-25-20)9-8-27-10-12-31-13-11-27/h2-3,14-15,17H,4-13H2,1H3,(H,23,24)
• InChIKey: ADGIUIHWNRKHEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-(1-{1-[2-(morpholin-4-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-4-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 5-methyl-2-(1-{1-[2-(morpholin-4-yl)ethyl]-1,2,3-triazole-4-carbonyl}piperidin-4-yl)-1H-1,3-benzodiazole
• 别名: 5-methyl-2-[1-({1-[2-(4-morpholinyl)ethyl]-1H-1,2,3-triazol-4-yl}carbonyl)-4-piperidinyl]-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.025659
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.34191194
• LogD (pH = 7.4): 1.646945
• Log P: 1.6966634
• 摩尔折射率: 129.1004 cm^3
• 极化性: 45.716007 Å^3
• 极化表面积: 92.17 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: 1
• Log P: 0.81
• LOG S: -4.15
• 极化表面积: 92.17 Å^2
• 可自由旋转的化学键: 5