N-[3-(3-fluorophenyl)phenyl]-1-[(2-methylpyrimidin-5-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 635175
• 分子式: C24H25FN4O
• 平均质量: 404.4799032
• 单一同位素质量: 404.20123966
• SMILES: C(=O)(Nc1cc(c2cc(F)ccc2)ccc1)C1CCN(Cc2cnc(nc2)C)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1cnc(nc1)C)Nc1cccc(c1)c1cccc(c1)F
• InChI: InChI=1S/C24H25FN4O/c1-17-26-14-18(15-27-17)16-29-10-8-19(9-11-29)24(30)28-23-7-3-5-21(13-23)20-4-2-6-22(25)12-20/h2-7,12-15,19H,8-11,16H2,1H3,(H,28,30)
• InChIKey: WNKGAYFKFXPPMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-fluorophenyl)phenyl]-1-[(2-methylpyrimidin-5-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: N-[3-(3-fluorophenyl)phenyl]-1-[(2-methylpyrimidin-5-yl)methyl]piperidine-4-carboxamide
• 别名: N-(3'-fluoro-3-biphenylyl)-1-[(2-methyl-5-pyrimidinyl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• 摩尔折射率: 117.9012 cm^3
• 极化性: 45.379177 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.884967
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.603368
• LogD (pH = 7.4): 3.3284442
• Log P: 3.8387866

Provided by Chembridge

• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 3.13
• LOG S: -5.42