N-[3-(3-fluorophenyl)phenyl]-1-(quinolin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 861630
• 分子式: C28H26FN3O
• 平均质量: 439.5239432
• 单一同位素质量: 439.20599069
• SMILES: C(=O)(Nc1cc(c2cc(F)ccc2)ccc1)C1CCN(Cc2nc3c(cc2)cccc3)CC1
• Canonical SMILES: Fc1cccc(c1)c1cccc(c1)NC(=O)C1CCN(CC1)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C28H26FN3O/c29-24-8-3-6-22(17-24)23-7-4-9-25(18-23)31-28(33)21-13-15-32(16-14-21)19-26-12-11-20-5-1-2-10-27(20)30-26/h1-12,17-18,21H,13-16,19H2,(H,31,33)
• InChIKey: BIHFADGHCCMHRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-fluorophenyl)phenyl]-1-(quinolin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: N-[3-(3-fluorophenyl)phenyl]-1-(quinolin-2-ylmethyl)piperidine-4-carboxamide
• 别名: N-(3'-fluoro-3-biphenylyl)-1-(2-quinolinylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.884967
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1510198
• LogD (pH = 7.4): 4.8870697
• Log P: 5.451109
• 摩尔折射率: 130.0116 cm^3
• 极化性: 52.094868 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.98
• LOG S: -6.5
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5