1-(2-fluorobenzoyl)-N-[3-(1H-indol-2-yl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 836355
• 分子式: C27H24FN3O2
• 平均质量: 441.4967632
• 单一同位素质量: 441.18525524
• SMILES: C(=O)(N1CC(C(=O)Nc2cc(c3[nH]c4c(c3)cccc4)ccc2)CCC1)c1c(F)cccc1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1ccccc1F)Nc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C27H24FN3O2/c28-23-12-3-2-11-22(23)27(33)31-14-6-9-20(17-31)26(32)29-21-10-5-8-18(15-21)25-16-19-7-1-4-13-24(19)30-25/h1-5,7-8,10-13,15-16,20,30H,6,9,14,17H2,(H,29,32)
• InChIKey: ZJKSJSGNNYMYGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorobenzoyl)-N-[3-(1H-indol-2-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(2-fluorobenzoyl)-N-[3-(1H-indol-2-yl)phenyl]piperidine-3-carboxamide
• 别名: 1-(2-fluorobenzoyl)-N-[3-(1H-indol-2-yl)phenyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.760919
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.7432485
• LogD (pH = 7.4): 4.7432485
• Log P: 4.7432485
• 摩尔折射率: 127.7516 cm^3
• 极化性: 50.07984 Å^3
• 极化表面积: 65.2 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: 2
• Log P: 4.94
• LOG S: -7.74
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4