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

• ChemBase编号: 569732
• 分子式: C23H27FN2O2
• 平均质量: 382.4710832
• 单一同位素质量: 382.20565633
• SMILES: C(=O)(Nc1cc(c2cc(F)ccc2)ccc1)C1CCN(CC2COCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)CC1COCC1)Nc1cccc(c1)c1cccc(c1)F
• InChI: InChI=1S/C23H27FN2O2/c24-21-5-1-3-19(13-21)20-4-2-6-22(14-20)25-23(27)18-7-10-26(11-8-18)15-17-9-12-28-16-17/h1-6,13-14,17-18H,7-12,15-16H2,(H,25,27)
• InChIKey: HPBYYXKYAIRHMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.884998
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.07951649
• LogD (pH = 7.4): 1.204185
• Log P: 3.5062842
• 摩尔折射率: 110.5936 cm^3
• 极化性: 43.14014 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.7
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5