3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 764237
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: n1c(n[nH]c1C)CCC(=O)N1C(CCn2c(ncc2)C)CCCC1
• Canonical SMILES: Cc1[nH]nc(n1)CCC(=O)N1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C17H26N6O/c1-13-19-16(21-20-13)6-7-17(24)23-10-4-3-5-15(23)8-11-22-12-9-18-14(22)2/h9,12,15H,3-8,10-11H2,1-2H3,(H,19,20,21)
• InChIKey: DKXFOQCTEXYBIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-{2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl}propan-1-one
• 别名: 2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperidine

理论计算性质

JChem

• Acid pKa: 9.13837
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.25920308
• LogD (pH = 7.4): 0.5842125
• Log P: 0.7322501
• 摩尔折射率: 93.5523 cm^3
• 极化性: 35.101734 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.13
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6