2-(3,4-dichlorophenyl)-4-[6-(piperidin-1-yl)pyrimidin-4-yl]morpholine

• ChemBase编号: 508344
• 分子式: C19H22Cl2N4O
• 平均质量: 393.31018
• 单一同位素质量: 392.1170667
• SMILES: c1(N2CC(c3cc(c(cc3)Cl)Cl)OCC2)cc(N2CCCCC2)ncn1
• Canonical SMILES: Clc1ccc(cc1Cl)C1OCCN(C1)c1ncnc(c1)N1CCCCC1
• InChI: InChI=1S/C19H22Cl2N4O/c20-15-5-4-14(10-16(15)21)17-12-25(8-9-26-17)19-11-18(22-13-23-19)24-6-2-1-3-7-24/h4-5,10-11,13,17H,1-3,6-9,12H2
• InChIKey: UZNQJXUVUABQAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dichlorophenyl)-4-[6-(piperidin-1-yl)pyrimidin-4-yl]morpholine
• IUPAC传统名: 2-(3,4-dichlorophenyl)-4-[6-(piperidin-1-yl)pyrimidin-4-yl]morpholine
• 别名: 2-(3,4-dichlorophenyl)-4-[6-(1-piperidinyl)-4-pyrimidinyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.791933
• LogD (pH = 7.4): 4.969822
• Log P: 5.0789332
• 摩尔折射率: 107.3154 cm^3
• 极化性: 40.00213 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.33
• LOG S: -5.76
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 3