1-[(3-fluorophenyl)methyl]-4-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)piperazine

• ChemBase编号: 691879
• 分子式: C23H24FN3O
• 平均质量: 377.4545632
• 单一同位素质量: 377.19034062
• SMILES: c1(n(c(cc1)c1ccccc1)C)C(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)c1ccc(n1C)c1ccccc1
• InChI: InChI=1S/C23H24FN3O/c1-25-21(19-7-3-2-4-8-19)10-11-22(25)23(28)27-14-12-26(13-15-27)17-18-6-5-9-20(24)16-18/h2-11,16H,12-15,17H2,1H3
• InChIKey: AAKBDKUQCKOWAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-4-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)piperazine
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-4-(1-methyl-5-phenylpyrrole-2-carbonyl)piperazine
• 别名: 1-(3-fluorobenzyl)-4-[(1-methyl-5-phenyl-1H-pyrrol-2-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0064423
• LogD (pH = 7.4): 3.7503538
• Log P: 3.7763207
• 摩尔折射率: 110.3556 cm^3
• 极化性: 42.82862 Å^3
• 极化表面积: 28.48 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: 0
• Log P: 2.47
• LOG S: -4.06
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 4