1-(2-methylphenyl)-4-[1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]piperazine

• ChemBase编号: 853882
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: N1(C(=O)c2[nH]ccc2)CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: Cc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)c1[nH]ccc1
• InChI: InChI=1S/C21H28N4O/c1-17-6-2-3-9-20(17)24-14-12-23(13-15-24)18-7-5-11-25(16-18)21(26)19-8-4-10-22-19/h2-4,6,8-10,18,22H,5,7,11-16H2,1H3
• InChIKey: PUEGVGXTHPOENT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylphenyl)-4-[1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]piperazine
• IUPAC传统名: 1-(2-methylphenyl)-4-[1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]piperazine
• 别名: 1-(2-methylphenyl)-4-[1-(1H-pyrrol-2-ylcarbonyl)-3-piperidinyl]piperazine

理论计算性质

JChem

• Acid pKa: 13.758583
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9272857
• LogD (pH = 7.4): 2.5991356
• Log P: 3.0069938
• 摩尔折射率: 106.3862 cm^3
• 极化性: 40.01841 Å^3
• 极化表面积: 42.58 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: 2
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.64
• 极化表面积: 42.58 Å^2
• 可自由旋转的化学键: 3