1-(1-methyl-1H-pyrrol-2-yl)-2-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethane-1,2-dione

• ChemBase编号: 447583
• 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(Cc3cnccc3)ccn2)CC1)c1n(ccc1)C
• Canonical SMILES: O=C(C(=O)c1cccn1C)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C21H23N5O2/c1-24-10-3-5-18(24)19(27)21(28)25-11-6-17(7-12-25)20-23-9-13-26(20)15-16-4-2-8-22-14-16/h2-5,8-10,13-14,17H,6-7,11-12,15H2,1H3
• InChIKey: RVNBBDJJINVNMI-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-3-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-3-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-3-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): 0.53046817
• LogD (pH = 7.4): 1.328399
• Log P: 1.359232
• 摩尔折射率: 105.9484 cm^3
• 极化性: 40.093025 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