2-(3,4-dichlorophenyl)-4-[1-(pyrimidin-2-yl)piperidin-4-yl]morpholine

• ChemBase编号: 775329
• 分子式: C19H22Cl2N4O
• 平均质量: 393.31018
• 单一同位素质量: 392.1170667
• SMILES: c1(N2CCC(N3CC(c4cc(c(cc4)Cl)Cl)OCC3)CC2)ncccn1
• Canonical SMILES: Clc1ccc(cc1Cl)C1OCCN(C1)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H22Cl2N4O/c20-16-3-2-14(12-17(16)21)18-13-25(10-11-26-18)15-4-8-24(9-5-15)19-22-6-1-7-23-19/h1-3,6-7,12,15,18H,4-5,8-11,13H2
• InChIKey: UBEAOFFGGXNHMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dichlorophenyl)-4-[1-(pyrimidin-2-yl)piperidin-4-yl]morpholine
• IUPAC传统名: 2-(3,4-dichlorophenyl)-4-[1-(pyrimidin-2-yl)piperidin-4-yl]morpholine
• 别名: 2-(3,4-dichlorophenyl)-4-(1-pyrimidin-2-ylpiperidin-4-yl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7728498
• LogD (pH = 7.4): 3.6040132
• Log P: 3.6372006
• 摩尔折射率: 105.5149 cm^3
• 极化性: 40.38762 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.06
• LOG S: -4.53
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 3