1-(1-methyl-1H-pyrrol-2-yl)-2-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethane-1,2-dione

• ChemBase编号: 594586
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: C(=O)(C(=O)N1CCC(c2n(ccn2)Cc2ncccc2)CC1)c1n(ccc1)C
• Canonical SMILES: O=C(C(=O)c1cccn1C)N1CCC(CC1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C21H23N5O2/c1-24-11-4-6-18(24)19(27)21(28)25-12-7-16(8-13-25)20-23-10-14-26(20)15-17-5-2-3-9-22-17/h2-6,9-11,14,16H,7-8,12-13,15H2,1H3
• InChIKey: NQLKKCUJPCNFNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-1H-pyrrol-2-yl)-2-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethane-1,2-dione
• IUPAC传统名: 1-(1-methylpyrrol-2-yl)-2-{4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethane-1,2-dione
• 别名: 1-(1-methyl-1H-pyrrol-2-yl)-2-oxo-2-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethanone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6865503
• LogD (pH = 7.4): 1.4118026
• Log P: 1.4407039
• 摩尔折射率: 105.4262 cm^3
• 极化性: 40.093895 Å^3
• 极化表面积: 73.02 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: -0.58
• LOG S: -1.47
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 5