1-(4-methyl-1H-pyrrole-2-carbonyl)-4-[(3-methylpyridin-2-yl)methyl]piperazine

• ChemBase编号: 421228
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(C(=O)N2CCN(Cc3ncccc3C)CC2)[nH]cc(c1)C
• Canonical SMILES: Cc1c[nH]c(c1)C(=O)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C17H22N4O/c1-13-10-15(19-11-13)17(22)21-8-6-20(7-9-21)12-16-14(2)4-3-5-18-16/h3-5,10-11,19H,6-9,12H2,1-2H3
• InChIKey: SUYVRYUUDXUDSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methyl-1H-pyrrole-2-carbonyl)-4-[(3-methylpyridin-2-yl)methyl]piperazine
• IUPAC传统名: 1-(4-methyl-1H-pyrrole-2-carbonyl)-4-[(3-methylpyridin-2-yl)methyl]piperazine
• 别名: 1-[(3-methyl-2-pyridinyl)methyl]-4-[(4-methyl-1H-pyrrol-2-yl)carbonyl]piperazine

理论计算性质

JChem

• Acid pKa: 14.737442
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2531585
• LogD (pH = 7.4): 1.7223914
• Log P: 1.7333584
• 摩尔折射率: 87.6321 cm^3
• 极化性: 33.098812 Å^3
• 极化表面积: 52.23 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: -0.52
• LOG S: -0.94
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3