1-(2,6-dimethylpyridin-4-yl)-4-(1-methyl-1H-pyrrole-2-carbonyl)piperazine

• ChemBase编号: 547938
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: C(=O)(c1n(ccc1)C)N1CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: Cc1nc(C)cc(c1)N1CCN(CC1)C(=O)c1cccn1C
• InChI: InChI=1S/C17H22N4O/c1-13-11-15(12-14(2)18-13)20-7-9-21(10-8-20)17(22)16-5-4-6-19(16)3/h4-6,11-12H,7-10H2,1-3H3
• InChIKey: VOSLMSHEXRYIFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylpyridin-4-yl)-4-(1-methyl-1H-pyrrole-2-carbonyl)piperazine
• IUPAC传统名: 1-(2,6-dimethylpyridin-4-yl)-4-(1-methylpyrrole-2-carbonyl)piperazine
• 别名: 1-(2,6-dimethyl-4-pyridinyl)-4-[(1-methyl-1H-pyrrol-2-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6332963
• LogD (pH = 7.4): -0.33396557
• Log P: 1.2781073
• 摩尔折射率: 88.0375 cm^3
• 极化性: 32.631916 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 0.19
• LOG S: -2.85
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2