N-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}-4-hydroxy-2-methylpyrimidine-5-carboxamide

• ChemBase编号: 843649
• 分子式: C18H20F2N4O2
• 平均质量: 362.3738064
• 单一同位素质量: 362.15543234
• SMILES: c1(C(=O)NC2CCN(Cc3cc(cc(c3)F)F)CC2)c(nc(nc1)C)O
• Canonical SMILES: Fc1cc(CN2CCC(CC2)NC(=O)c2cnc(nc2O)C)cc(c1)F
• InChI: InChI=1S/C18H20F2N4O2/c1-11-21-9-16(17(25)22-11)18(26)23-15-2-4-24(5-3-15)10-12-6-13(19)8-14(20)7-12/h6-9,15H,2-5,10H2,1H3,(H,23,26)(H,21,22,25)
• InChIKey: OKHYEQWBUNIYOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}-4-hydroxy-2-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}-4-hydroxy-2-methylpyrimidine-5-carboxamide
• 别名: N-[1-(3,5-difluorobenzyl)piperidin-4-yl]-4-hydroxy-2-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.949291
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0153594
• LogD (pH = 7.4): 2.442675
• Log P: 2.6188521
• 摩尔折射率: 94.1127 cm^3
• 极化性: 34.629627 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: 5
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.79
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4