4-(4-fluorophenyl)-1-[2-methyl-6-(piperidin-3-yl)pyrimidin-4-yl]piperidin-4-ol

• ChemBase编号: 352094
• 分子式: C21H27FN4O
• 平均质量: 370.4636832
• 单一同位素质量: 370.21688972
• SMILES: c1(nc(nc(c1)C1CNCCC1)C)N1CCC(CC1)(c1ccc(cc1)F)O
• Canonical SMILES: Fc1ccc(cc1)C1(O)CCN(CC1)c1cc(nc(n1)C)C1CCCNC1
• InChI: InChI=1S/C21H27FN4O/c1-15-24-19(16-3-2-10-23-14-16)13-20(25-15)26-11-8-21(27,9-12-26)17-4-6-18(22)7-5-17/h4-7,13,16,23,27H,2-3,8-12,14H2,1H3
• InChIKey: PVKRCEVOKXWDLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-1-[2-methyl-6-(piperidin-3-yl)pyrimidin-4-yl]piperidin-4-ol
• IUPAC传统名: 4-(4-fluorophenyl)-1-[2-methyl-6-(piperidin-3-yl)pyrimidin-4-yl]piperidin-4-ol
• 别名: 4-(4-fluorophenyl)-1-(2-methyl-6-piperidin-3-ylpyrimidin-4-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.966814
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6638397
• LogD (pH = 7.4): 0.49831158
• Log P: 2.765718
• 摩尔折射率: 105.4008 cm^3
• 极化性: 39.709846 Å^3
• 极化表面积: 61.28 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: 2
• Log P: 2.08
• LOG S: -2.67
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 3