2-tert-butyl-N-[1-(2-fluorophenyl)piperidin-4-yl]-4-hydroxypyrimidine-5-carboxamide

• ChemBase编号: 576511
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: n1c(c(C(=O)NC2CCN(c3c(F)cccc3)CC2)cnc1C(C)(C)C)O
• Canonical SMILES: O=C(c1cnc(nc1O)C(C)(C)C)NC1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C20H25FN4O2/c1-20(2,3)19-22-12-14(18(27)24-19)17(26)23-13-8-10-25(11-9-13)16-7-5-4-6-15(16)21/h4-7,12-13H,8-11H2,1-3H3,(H,23,26)(H,22,24,27)
• InChIKey: XUXDPHMPVDETPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-N-[1-(2-fluorophenyl)piperidin-4-yl]-4-hydroxypyrimidine-5-carboxamide
• IUPAC传统名: 2-tert-butyl-N-[1-(2-fluorophenyl)piperidin-4-yl]-4-hydroxypyrimidine-5-carboxamide
• 别名: 2-tert-butyl-N-[1-(2-fluorophenyl)piperidin-4-yl]-4-hydroxypyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.889173
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.517815
• LogD (pH = 7.4): 4.5177135
• Log P: 4.5178504
• 摩尔折射率: 103.4846 cm^3
• 极化性: 38.182865 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.04
• LOG S: -4.51
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4