2-chloro-6-methoxy-4-{[3-(morpholin-4-yl)piperidin-1-yl]methyl}phenol

• ChemBase编号: 615941
• 分子式: C17H25ClN2O3
• 平均质量: 340.845
• 单一同位素质量: 340.15537035
• SMILES: c1(c(cc(cc1OC)CN1CC(N2CCOCC2)CCC1)Cl)O
• Canonical SMILES: COc1cc(CN2CCCC(C2)N2CCOCC2)cc(c1O)Cl
• InChI: InChI=1S/C17H25ClN2O3/c1-22-16-10-13(9-15(18)17(16)21)11-19-4-2-3-14(12-19)20-5-7-23-8-6-20/h9-10,14,21H,2-8,11-12H2,1H3
• InChIKey: ZLNGRHXLZFPJAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-6-methoxy-4-{[3-(morpholin-4-yl)piperidin-1-yl]methyl}phenol
• IUPAC传统名: 2-chloro-6-methoxy-4-{[3-(morpholin-4-yl)piperidin-1-yl]methyl}phenol
• 别名: 2-chloro-6-methoxy-4-{[3-(4-morpholinyl)-1-piperidinyl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 8.601105
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.119901866
• LogD (pH = 7.4): 1.6247115
• Log P: 1.9191633
• 摩尔折射率: 92.1544 cm^3
• 极化性: 36.052673 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.34
• LOG S: -1.29
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 3