4-(2-methyl-1H-imidazol-1-yl)-1-[4-(pyridin-3-yl)piperazin-1-yl]butan-1-one

• ChemBase编号: 794182
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: N1(C(=O)CCCn2c(ncc2)C)CCN(CC1)c1cnccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1cccnc1)CCCn1ccnc1C
• InChI: InChI=1S/C17H23N5O/c1-15-19-7-9-20(15)8-3-5-17(23)22-12-10-21(11-13-22)16-4-2-6-18-14-16/h2,4,6-7,9,14H,3,5,8,10-13H2,1H3
• InChIKey: FDZNKEFKKJOHAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-1H-imidazol-1-yl)-1-[4-(pyridin-3-yl)piperazin-1-yl]butan-1-one
• IUPAC传统名: 4-(2-methylimidazol-1-yl)-1-[4-(pyridin-3-yl)piperazin-1-yl]butan-1-one
• 别名: 1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-4-(3-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9345347
• LogD (pH = 7.4): 0.11536667
• Log P: 0.3661507
• 摩尔折射率: 89.8965 cm^3
• 极化性: 33.95676 Å^3
• 极化表面积: 54.26 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: 3
• 质子供体: 0
• Log P: 0.04
• LOG S: -2.83
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5