4-(1H-imidazol-1-yl)-1-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}butan-1-one

• ChemBase编号: 766031
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(C(=O)CCCn2cncc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1ccncc1)CCCn1cncc1
• InChI: InChI=1S/C21H26N6O/c28-20(4-2-11-25-13-9-23-17-25)26-12-1-3-19(16-26)21-24-10-14-27(21)15-18-5-7-22-8-6-18/h5-10,13-14,17,19H,1-4,11-12,15-16H2
• InChIKey: JMIGPRIYTPBZEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-yl)-1-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}butan-1-one
• IUPAC传统名: 4-(imidazol-1-yl)-1-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}butan-1-one
• 别名: 4-[(2-{1-[4-(1H-imidazol-1-yl)butanoyl]piperidin-3-yl}-1H-imidazol-1-yl)methyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.565324
• LogD (pH = 7.4): 0.7828204
• Log P: 0.88319975
• 摩尔折射率: 107.4542 cm^3
• 极化性: 41.059788 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: 0.3
• LOG S: -2.23
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 7