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

• ChemBase编号: 396106
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: C(=O)(C(=O)N1CCC(c2n(ccn2)CCCN(C)C)CC1)c1n(ccc1)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)C(=O)c1cccn1C)C
• InChI: InChI=1S/C20H29N5O2/c1-22(2)10-5-12-24-15-9-21-19(24)16-7-13-25(14-8-16)20(27)18(26)17-6-4-11-23(17)3/h4,6,9,11,15-16H,5,7-8,10,12-14H2,1-3H3
• InChIKey: RWNWYBFIGHNOFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione
• IUPAC传统名: 1-(4-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidin-1-yl)-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
• 别名: 2-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-1-(1-methyl-1H-pyrrol-2-yl)-2-oxoethanone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.1659448
• LogD (pH = 7.4): -1.3405536
• Log P: 0.9310355
• 摩尔折射率: 106.3772 cm^3
• 极化性: 40.287872 Å^3
• 极化表面积: 63.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.5
• LOG S: -2.79
• 极化表面积: 63.37 Å^2
• 可自由旋转的化学键: 7