N-[4-({3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl}methyl)phenyl]acetamide

• ChemBase编号: 495285
• 分子式: C25H27FN4O
• 平均质量: 418.5064832
• 单一同位素质量: 418.21688972
• SMILES: c1(c(cnc(n1)C)c1ccc(cc1)F)C1CN(Cc2ccc(NC(=O)C)cc2)CCC1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCCC(C1)c1nc(C)ncc1c1ccc(cc1)F
• InChI: InChI=1S/C25H27FN4O/c1-17-27-14-24(20-7-9-22(26)10-8-20)25(28-17)21-4-3-13-30(16-21)15-19-5-11-23(12-6-19)29-18(2)31/h5-12,14,21H,3-4,13,15-16H2,1-2H3,(H,29,31)
• InChIKey: MGFMYFFZPHNMSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl}methyl)phenyl]acetamide
• IUPAC传统名: N-[4-({3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl}methyl)phenyl]acetamide
• 别名: N-[4-({3-[5-(4-fluorophenyl)-2-methyl-4-pyrimidinyl]-1-piperidinyl}methyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.35508
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9662372
• LogD (pH = 7.4): 2.651069
• Log P: 4.185454
• 摩尔折射率: 122.3387 cm^3
• 极化性: 47.145245 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.53
• LOG S: -5.93
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5