1-(diphenylmethyl)-4-(1H-pyrrole-3-carbonyl)piperazine

• ChemBase编号: 779779
• 分子式: C22H23N3O
• 平均质量: 345.43752
• 单一同位素质量: 345.18411237
• SMILES: C(=O)(c1c[nH]cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
• Canonical SMILES: O=C(c1c[nH]cc1)N1CCN(CC1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H23N3O/c26-22(20-11-12-23-17-20)25-15-13-24(14-16-25)21(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-12,17,21,23H,13-16H2
• InChIKey: JFSZIANFGOKTAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diphenylmethyl)-4-(1H-pyrrole-3-carbonyl)piperazine
• IUPAC传统名: 1-(diphenylmethyl)-4-(1H-pyrrole-3-carbonyl)piperazine
• 别名: 1-(diphenylmethyl)-4-(1H-pyrrol-3-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 14.703507
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1114218
• LogD (pH = 7.4): 3.533967
• Log P: 3.7069552
• 摩尔折射率: 104.6341 cm^3
• 极化性: 40.085693 Å^3
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.35
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 4