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

• ChemBase编号: 818295
• 分子式: C24H24FN3O
• 平均质量: 389.4652632
• 单一同位素质量: 389.19034062
• SMILES: C(=O)(C1CN(Cc2cnccc2)CCC1)Nc1cc(c2ccc(cc2)F)ccc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cccnc1)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C24H24FN3O/c25-22-10-8-19(9-11-22)20-5-1-7-23(14-20)27-24(29)21-6-3-13-28(17-21)16-18-4-2-12-26-15-18/h1-2,4-5,7-12,14-15,21H,3,6,13,16-17H2,(H,27,29)
• InChIKey: MZNLASQIBYCHRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.835758
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3040574
• LogD (pH = 7.4): 3.061257
• Log P: 4.1502175
• 摩尔折射率: 114.3016 cm^3
• 极化性: 44.516342 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: -5.09
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5