N-[3-(4-fluorophenyl)phenyl]-1-[(6-methylpyridin-2-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 663710
• 分子式: C25H26FN3O
• 平均质量: 403.4918432
• 单一同位素质量: 403.20599069
• SMILES: C(=O)(C1CN(Cc2nc(ccc2)C)CCC1)Nc1cc(c2ccc(cc2)F)ccc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cccc(n1)C)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C25H26FN3O/c1-18-5-2-9-24(27-18)17-29-14-4-7-21(16-29)25(30)28-23-8-3-6-20(15-23)19-10-12-22(26)13-11-19/h2-3,5-6,8-13,15,21H,4,7,14,16-17H2,1H3,(H,28,30)
• InChIKey: BSAQGOUITYXYDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-fluorophenyl)phenyl]-1-[(6-methylpyridin-2-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: N-[3-(4-fluorophenyl)phenyl]-1-[(6-methylpyridin-2-yl)methyl]piperidine-3-carboxamide
• 别名: N-(4'-fluoro-3-biphenylyl)-1-[(6-methyl-2-pyridinyl)methyl]-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): 2.1026804
• LogD (pH = 7.4): 3.8291152
• Log P: 4.3630595
• 摩尔折射率: 118.3709 cm^3
• 极化性: 46.284042 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: 4.89
• LOG S: -5.83
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5