2-(4-chlorophenyl)-4-[(2-propylpyrimidin-5-yl)methyl]morpholine

• ChemBase编号: 486924
• 分子式: C18H22ClN3O
• 平均质量: 331.83978
• 单一同位素质量: 331.14514002
• SMILES: N1(CC(c2ccc(cc2)Cl)OCC1)Cc1cnc(nc1)CCC
• Canonical SMILES: CCCc1ncc(cn1)CN1CCOC(C1)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H22ClN3O/c1-2-3-18-20-10-14(11-21-18)12-22-8-9-23-17(13-22)15-4-6-16(19)7-5-15/h4-7,10-11,17H,2-3,8-9,12-13H2,1H3
• InChIKey: MPXRCXLGYHAWQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-4-[(2-propylpyrimidin-5-yl)methyl]morpholine
• IUPAC传统名: 2-(4-chlorophenyl)-4-[(2-propylpyrimidin-5-yl)methyl]morpholine
• 别名: 2-(4-chlorophenyl)-4-[(2-propylpyrimidin-5-yl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8422291
• LogD (pH = 7.4): 3.5879676
• Log P: 3.6140606
• 摩尔折射率: 93.2794 cm^3
• 极化性: 36.12962 Å^3
• 极化表面积: 38.25 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: 0
• Log P: 2.56
• LOG S: -2.8
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 5