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

• ChemBase编号: 581568
• 分子式: C24H24FN3O
• 平均质量: 389.4652632
• 单一同位素质量: 389.19034062
• SMILES: C(=O)(C1CN(Cc2ncccc2)CCC1)Nc1cc(c2ccc(cc2)F)ccc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccccn1)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C24H24FN3O/c25-21-11-9-18(10-12-21)19-5-3-8-22(15-19)27-24(29)20-6-4-14-28(16-20)17-23-7-1-2-13-26-23/h1-3,5,7-13,15,20H,4,6,14,16-17H2,(H,27,29)
• InChIKey: NGFMPSVTLHUQFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.835755
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0599024
• LogD (pH = 7.4): 3.7620049
• Log P: 4.2316895
• 摩尔折射率: 113.7794 cm^3
• 极化性: 44.517204 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.39
• LOG S: -5.35
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5