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

• ChemBase编号: 329089
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: c1(C2CN(C(=O)CCCn3ncnc3)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)CCCn1cncn1
• InChI: InChI=1S/C17H26N6O2/c1-25-11-10-21-9-6-19-17(21)15-4-2-7-22(12-15)16(24)5-3-8-23-14-18-13-20-23/h6,9,13-15H,2-5,7-8,10-12H2,1H3
• InChIKey: YASPMEWTDPFRFR-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}-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: 3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.69329196
• LogD (pH = 7.4): -0.06226619
• Log P: -0.0344421
• 摩尔折射率: 106.268 cm^3
• 极化性: 35.893482 Å^3
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.62
• LOG S: -2.51
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 8