{2-[(1-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}piperidin-4-yl)oxy]ethyl}dimethylamine

• ChemBase编号: 706310
• 分子式: C20H27ClN4O
• 平均质量: 374.90758
• 单一同位素质量: 374.18733918
• SMILES: c1(ncc(CN2CCC(CC2)OCCN(C)C)cn1)c1ccc(cc1)Cl
• Canonical SMILES: CN(CCOC1CCN(CC1)Cc1cnc(nc1)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C20H27ClN4O/c1-24(2)11-12-26-19-7-9-25(10-8-19)15-16-13-22-20(23-14-16)17-3-5-18(21)6-4-17/h3-6,13-14,19H,7-12,15H2,1-2H3
• InChIKey: IVXIXTKWFWPTKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[(1-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}piperidin-4-yl)oxy]ethyl}dimethylamine
• IUPAC传统名: {2-[(1-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}piperidin-4-yl)oxy]ethyl}dimethylamine
• 别名: 2-[(1-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}piperidin-4-yl)oxy]-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.966866
• LogD (pH = 7.4): 0.5232733
• Log P: 2.8093286
• 摩尔折射率: 117.9755 cm^3
• 极化性: 42.110622 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.12
• LOG S: -2.74
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 7