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

• ChemBase编号: 675300
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c1(n(ccn1)C(C)C)C1CN(C(=O)CCCn2ncnc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1C(C)C)CCCn1cncn1
• InChI: InChI=1S/C17H26N6O/c1-14(2)23-10-7-19-17(23)15-5-3-8-21(11-15)16(24)6-4-9-22-13-18-12-20-22/h7,10,12-15H,3-6,8-9,11H2,1-2H3
• InChIKey: OGCCSANZXYRMEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[1-(propan-2-yl)-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-isopropylimidazol-2-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: 3-(1-isopropyl-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.13058926
• LogD (pH = 7.4): 0.7585026
• Log P: 0.7859164
• 摩尔折射率: 104.3919 cm^3
• 极化性: 35.17541 Å^3
• 极化表面积: 68.84 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: 0
• Log P: 0.24
• LOG S: -3.12
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6