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

• ChemBase编号: 427868
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(C(=O)Cc2ccncc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1ccncc1)Cc1ccncc1
• InChI: InChI=1S/C21H23N5O/c27-20(14-17-3-7-22-8-4-17)25-12-1-2-19(16-25)21-24-11-13-26(21)15-18-5-9-23-10-6-18/h3-11,13,19H,1-2,12,14-16H2
• InChIKey: KMIUNVYJDSOWNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-4-yl)-1-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(pyridin-4-yl)-1-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: 4-(2-oxo-2-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.16542934
• LogD (pH = 7.4): 1.1610471
• Log P: 1.1944124
• 摩尔折射率: 103.2144 cm^3
• 极化性: 39.658173 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 0.42
• LOG S: -0.89
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5