2-[(4-fluorophenyl)methyl]-4-{[4-(pyrimidin-2-yloxy)phenyl]methyl}morpholine

• ChemBase编号: 433135
• 分子式: C22H22FN3O2
• 平均质量: 379.4273832
• 单一同位素质量: 379.16960518
• SMILES: c1(ncccn1)Oc1ccc(CN2CC(OCC2)Cc2ccc(F)cc2)cc1
• Canonical SMILES: Fc1ccc(cc1)CC1OCCN(C1)Cc1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C22H22FN3O2/c23-19-6-2-17(3-7-19)14-21-16-26(12-13-27-21)15-18-4-8-20(9-5-18)28-22-24-10-1-11-25-22/h1-11,21H,12-16H2
• InChIKey: UFCMFNZXMIBXSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-fluorophenyl)methyl]-4-{[4-(pyrimidin-2-yloxy)phenyl]methyl}morpholine
• IUPAC传统名: 2-[(4-fluorophenyl)methyl]-4-{[4-(pyrimidin-2-yloxy)phenyl]methyl}morpholine
• 别名: 2-(4-fluorobenzyl)-4-[4-(2-pyrimidinyloxy)benzyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.732149
• LogD (pH = 7.4): 4.0424705
• Log P: 4.1673083
• 摩尔折射率: 105.7805 cm^3
• 极化性: 40.576893 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.76
• LOG S: -3.71
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 6