N-[3-(3-fluorophenyl)phenyl]-1-(quinolin-5-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 658766
• 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(Cc2c3c(nccc3)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)c1cccc(c1)NC(=O)C1CCN(CC1)Cc1cccc2c1cccn2
• InChI: InChI=1S/C28H26FN3O/c29-24-8-1-5-21(17-24)22-6-2-9-25(18-22)31-28(33)20-12-15-32(16-13-20)19-23-7-3-11-27-26(23)10-4-14-30-27/h1-11,14,17-18,20H,12-13,15-16,19H2,(H,31,33)
• InChIKey: IUWKYOTZUXZDFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-fluorophenyl)phenyl]-1-(quinolin-5-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: N-[3-(3-fluorophenyl)phenyl]-1-(quinolin-5-ylmethyl)piperidine-4-carboxamide
• 别名: N-(3'-fluoro-3-biphenylyl)-1-(5-quinolinylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.884975
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0989292
• LogD (pH = 7.4): 3.6163015
• Log P: 5.369637
• 摩尔折射率: 130.5338 cm^3
• 极化性: 52.094433 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: -6.27
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5