1-(2-oxo-2-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 642817
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(n(Cc2cnccc2)ccn1)C1CN(C(=O)Cn2c(=O)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1cccnc1)Cn1ccccc1=O
• InChI: InChI=1S/C21H23N5O2/c27-19-7-1-2-10-25(19)16-20(28)24-11-4-6-18(15-24)21-23-9-12-26(21)14-17-5-3-8-22-13-17/h1-3,5,7-10,12-13,18H,4,6,11,14-16H2
• InChIKey: NEOPBAGPCDXYTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.288258
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.29520997
• LogD (pH = 7.4): 0.4903815
• Log P: 0.5196119
• 摩尔折射率: 107.0323 cm^3
• 极化性: 40.180386 Å^3
• 极化表面积: 71.33 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: -0.04
• LOG S: -1.93
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 5