1-(3-fluorobenzoyl)-N-[3-(4-fluorophenyl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 844588
• 分子式: C25H22F2N2O2
• 平均质量: 420.4511864
• 单一同位素质量: 420.16493439
• SMILES: N1(C(=O)c2cc(F)ccc2)CC(C(=O)Nc2cc(c3ccc(cc3)F)ccc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cccc(c1)NC(=O)C1CCCN(C1)C(=O)c1cccc(c1)F
• InChI: InChI=1S/C25H22F2N2O2/c26-21-11-9-17(10-12-21)18-4-2-8-23(15-18)28-24(30)20-6-3-13-29(16-20)25(31)19-5-1-7-22(27)14-19/h1-2,4-5,7-12,14-15,20H,3,6,13,16H2,(H,28,30)
• InChIKey: KLKSUVRUQUHKSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluorobenzoyl)-N-[3-(4-fluorophenyl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(3-fluorobenzoyl)-N-[3-(4-fluorophenyl)phenyl]piperidine-3-carboxamide
• 别名: 1-(3-fluorobenzoyl)-N-(4'-fluoro-3-biphenylyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.835078
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.8671875
• LogD (pH = 7.4): 4.8671875
• Log P: 4.8671875
• 摩尔折射率: 117.004 cm^3
• 极化性: 44.514633 Å^3
• 极化表面积: 49.41 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: 4.93
• LOG S: -7.26
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4