1-{6-[2-(3,4-dichlorophenyl)morpholin-4-yl]pyridin-3-yl}ethan-1-one

• ChemBase编号: 343288
• 分子式: C17H16Cl2N2O2
• 平均质量: 351.22714
• 单一同位素质量: 350.05888312
• SMILES: N1(c2ncc(C(=O)C)cc2)CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: CC(=O)c1ccc(nc1)N1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C17H16Cl2N2O2/c1-11(22)13-3-5-17(20-9-13)21-6-7-23-16(10-21)12-2-4-14(18)15(19)8-12/h2-5,8-9,16H,6-7,10H2,1H3
• InChIKey: CDCOUELVJIFRLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[2-(3,4-dichlorophenyl)morpholin-4-yl]pyridin-3-yl}ethan-1-one
• IUPAC传统名: 1-{6-[2-(3,4-dichlorophenyl)morpholin-4-yl]pyridin-3-yl}ethanone
• 别名: 1-{6-[2-(3,4-dichlorophenyl)morpholin-4-yl]pyridin-3-yl}ethanone

理论计算性质

JChem

• 摩尔折射率: 92.0129 cm^3
• 极化性: 35.024845 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 16.070057
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6626472
• LogD (pH = 7.4): 3.787679
• Log P: 3.7895515

Provided by Chembridge

• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 3.56
• LOG S: -4.8