2-(2-{[3-(4-fluorophenoxy)piperidin-1-yl]methyl}phenyl)-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 825798
• 分子式: C23H24FN3O2
• 平均质量: 393.4539632
• 单一同位素质量: 393.18525524
• SMILES: c1([nH]c(=O)cc(n1)C)c1c(CN2CC(Oc3ccc(F)cc3)CCC2)cccc1
• Canonical SMILES: Fc1ccc(cc1)OC1CCCN(C1)Cc1ccccc1c1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C23H24FN3O2/c1-16-13-22(28)26-23(25-16)21-7-3-2-5-17(21)14-27-12-4-6-20(15-27)29-19-10-8-18(24)9-11-19/h2-3,5,7-11,13,20H,4,6,12,14-15H2,1H3,(H,25,26,28)
• InChIKey: OXNDGQNJTCMCGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[3-(4-fluorophenoxy)piperidin-1-yl]methyl}phenyl)-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(2-{[3-(4-fluorophenoxy)piperidin-1-yl]methyl}phenyl)-6-methyl-3H-pyrimidin-4-one
• 别名: 2-(2-{[3-(4-fluorophenoxy)-1-piperidinyl]methyl}phenyl)-6-methyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.19853
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.77764654
• LogD (pH = 7.4): 2.497835
• Log P: 3.363747
• 摩尔折射率: 112.3618 cm^3
• 极化性: 42.253624 Å^3
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.65
• LOG S: -5.19
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5