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

• ChemBase编号: 422943
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(n(ccn1)Cc1ncccc1)C1CN(C(=O)CCc2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1ccccn1)CCc1ccccc1
• InChI: InChI=1S/C23H26N4O/c28-22(12-11-19-7-2-1-3-8-19)26-15-6-9-20(17-26)23-25-14-16-27(23)18-21-10-4-5-13-24-21/h1-5,7-8,10,13-14,16,20H,6,9,11-12,15,17-18H2
• InChIKey: GEXKYBWBZXNOIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1979663
• LogD (pH = 7.4): 2.910788
• Log P: 2.9381254
• 摩尔折射率: 109.4501 cm^3
• 极化性: 42.410244 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.43
• LOG S: -2.71
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6