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

• ChemBase编号: 561832
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n1(c(ncc1)C1CCN(C(=O)CCCn2cncc2)CC1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1cccnc1)CCCn1cncc1
• InChI: InChI=1S/C21H26N6O/c28-20(4-2-10-25-13-8-23-17-25)26-11-5-19(6-12-26)21-24-9-14-27(21)16-18-3-1-7-22-15-18/h1,3,7-9,13-15,17,19H,2,4-6,10-12,16H2
• InChIKey: IMDQLHCIIUCEEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-yl)-1-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}butan-1-one
• IUPAC传统名: 4-(imidazol-1-yl)-1-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}butan-1-one
• 别名: 3-[(2-{1-[4-(1H-imidazol-1-yl)butanoyl]piperidin-4-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): -0.63433605
• LogD (pH = 7.4): 0.627761
• Log P: 0.72729224
• 摩尔折射率: 107.6082 cm^3
• 极化性: 41.061493 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: 0.25
• LOG S: -2.18
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 7