5-(4-fluorophenyl)-4-[1-(1H-imidazole-4-carbonyl)piperidin-3-yl]-2-methylpyrimidine

• ChemBase编号: 356490
• 分子式: C20H20FN5O
• 平均质量: 365.4041032
• 单一同位素质量: 365.16518851
• SMILES: c1(C(=O)N2CC(c3c(cnc(n3)C)c3ccc(cc3)F)CCC2)nc[nH]c1
• Canonical SMILES: Fc1ccc(cc1)c1cnc(nc1C1CCCN(C1)C(=O)c1c[nH]cn1)C
• InChI: InChI=1S/C20H20FN5O/c1-13-23-9-17(14-4-6-16(21)7-5-14)19(25-13)15-3-2-8-26(11-15)20(27)18-10-22-12-24-18/h4-7,9-10,12,15H,2-3,8,11H2,1H3,(H,22,24)
• InChIKey: RDCBIYPYUMSXIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-fluorophenyl)-4-[1-(1H-imidazole-4-carbonyl)piperidin-3-yl]-2-methylpyrimidine
• IUPAC传统名: 5-(4-fluorophenyl)-4-[1-(1H-imidazole-4-carbonyl)piperidin-3-yl]-2-methylpyrimidine
• 别名: 5-(4-fluorophenyl)-4-[1-(1H-imidazol-4-ylcarbonyl)-3-piperidinyl]-2-methylpyrimidine

理论计算性质

JChem

• Acid pKa: 10.881928
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3663871
• LogD (pH = 7.4): 2.3733008
• Log P: 2.3735306
• 摩尔折射率: 100.3876 cm^3
• 极化性: 38.633846 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.4
• LOG S: -4.97
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3