1-{4-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethan-1-one

• ChemBase编号: 598585
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: Cc1nc(C)cc(c1)N1CCN(CC1)C(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C20H26N4O2/c1-12-10-17(11-13(2)21-12)23-6-8-24(9-7-23)20(26)18-14(3)19(16(5)25)22-15(18)4/h10-11,22H,6-9H2,1-5H3
• InChIKey: XXNLZSGKTNKXQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethan-1-one
• IUPAC传统名: 1-{4-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethanone
• 别名: 1-(4-{[4-(2,6-dimethyl-4-pyridinyl)-1-piperazinyl]carbonyl}-3,5-dimethyl-1H-pyrrol-2-yl)ethanone

理论计算性质

JChem

• Acid pKa: 12.466961
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5863422
• LogD (pH = 7.4): -0.2870147
• Log P: 1.3250614
• 摩尔折射率: 103.7345 cm^3
• 极化性: 38.14612 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.42
• LOG S: -3.0
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3