N-[3-(3-fluorophenyl)phenyl]-1-(1H-pyrrole-3-carbonyl)piperidine-4-carboxamide

• ChemBase编号: 723502
• 分子式: C23H22FN3O2
• 平均质量: 391.4380832
• 单一同位素质量: 391.16960518
• SMILES: C(=O)(c1c[nH]cc1)N1CCC(C(=O)Nc2cc(c3cc(F)ccc3)ccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1c[nH]cc1)Nc1cccc(c1)c1cccc(c1)F
• InChI: InChI=1S/C23H22FN3O2/c24-20-5-1-3-17(13-20)18-4-2-6-21(14-18)26-22(28)16-8-11-27(12-9-16)23(29)19-7-10-25-15-19/h1-7,10,13-16,25H,8-9,11-12H2,(H,26,28)
• InChIKey: AQAJRVPHBQYLGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-fluorophenyl)phenyl]-1-(1H-pyrrole-3-carbonyl)piperidine-4-carboxamide
• IUPAC传统名: N-[3-(3-fluorophenyl)phenyl]-1-(1H-pyrrole-3-carbonyl)piperidine-4-carboxamide
• 别名: N-(3'-fluorobiphenyl-3-yl)-1-(1H-pyrrol-3-ylcarbonyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.824166
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.648462
• LogD (pH = 7.4): 3.648462
• Log P: 3.6484623
• 摩尔折射率: 111.7004 cm^3
• 极化性: 42.575413 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: 2.1
• LOG S: -3.85
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4