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

• ChemBase编号: 742762
• 分子式: C18H21FN4O2
• 平均质量: 344.3833432
• 单一同位素质量: 344.16485415
• SMILES: c1(C(=O)NC2CN(Cc3ccc(F)cc3)CCC2)c(nc(nc1)C)O
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC(C1)NC(=O)c1cnc(nc1O)C
• InChI: InChI=1S/C18H21FN4O2/c1-12-20-9-16(17(24)21-12)18(25)22-15-3-2-8-23(11-15)10-13-4-6-14(19)7-5-13/h4-7,9,15H,2-3,8,10-11H2,1H3,(H,22,25)(H,20,21,24)
• InChIKey: QHKDTPLZCUPDDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.94787
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3081528
• LogD (pH = 7.4): 2.7106767
• Log P: 2.8743699
• 摩尔折射率: 93.6755 cm^3
• 极化性: 34.88661 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: 1.6
• LOG S: -3.08
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4