5-(4-fluorophenyl)-2-methyl-4-[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]pyrimidine

• ChemBase编号: 853184
• 分子式: C21H22FN5O
• 平均质量: 379.4306832
• 单一同位素质量: 379.18083857
• SMILES: c1(n[nH]c(c1)C)C(=O)N1CC(c2c(cnc(n2)C)c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cnc(nc1C1CCCN(C1)C(=O)c1n[nH]c(c1)C)C
• InChI: InChI=1S/C21H22FN5O/c1-13-10-19(26-25-13)21(28)27-9-3-4-16(12-27)20-18(11-23-14(2)24-20)15-5-7-17(22)8-6-15/h5-8,10-11,16H,3-4,9,12H2,1-2H3,(H,25,26)
• InChIKey: MFZPOBXBEQHLAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-fluorophenyl)-2-methyl-4-[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]pyrimidine
• IUPAC传统名: 5-(4-fluorophenyl)-2-methyl-4-[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]pyrimidine
• 别名: 5-(4-fluorophenyl)-2-methyl-4-{1-[(5-methyl-1H-pyrazol-3-yl)carbonyl]-3-piperidinyl}pyrimidine

理论计算性质

JChem

• Acid pKa: 10.902502
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0228498
• LogD (pH = 7.4): 3.0228508
• Log P: 3.022985
• 摩尔折射率: 106.2699 cm^3
• 极化性: 40.39001 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: 2.14
• LOG S: -6.16
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3