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

• ChemBase编号: 769609
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: c1(C2CN(C(=O)CCc3nc([nH]n3)C)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C17H26N6O2/c1-13-19-15(21-20-13)5-6-16(24)23-8-3-4-14(12-23)17-18-7-9-22(17)10-11-25-2/h7,9,14H,3-6,8,10-12H2,1-2H3,(H,19,20,21)
• InChIKey: OMLSTWXBPHCCLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.131842
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.32668614
• LogD (pH = 7.4): 0.32848665
• Log P: 0.36465263
• 摩尔折射率: 95.4714 cm^3
• 极化性: 35.816433 Å^3
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.46
• LOG S: -2.64
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 7