1-[2-(4-fluorophenyl)piperidin-1-yl]-2-[(2-methoxyethyl)(methyl)amino]ethan-1-one

• ChemBase编号: 545977
• 分子式: C17H25FN2O2
• 平均质量: 308.3910032
• 单一同位素质量: 308.19000627
• SMILES: N1(C(=O)CN(CCOC)C)C(c2ccc(cc2)F)CCCC1
• Canonical SMILES: COCCN(CC(=O)N1CCCCC1c1ccc(cc1)F)C
• InChI: InChI=1S/C17H25FN2O2/c1-19(11-12-22-2)13-17(21)20-10-4-3-5-16(20)14-6-8-15(18)9-7-14/h6-9,16H,3-5,10-13H2,1-2H3
• InChIKey: DHWJMQKLUSLPBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-fluorophenyl)piperidin-1-yl]-2-[(2-methoxyethyl)(methyl)amino]ethan-1-one
• IUPAC传统名: 1-[2-(4-fluorophenyl)piperidin-1-yl]-2-[(2-methoxyethyl)(methyl)amino]ethanone
• 别名: 2-[2-(4-fluorophenyl)-1-piperidinyl]-N-(2-methoxyethyl)-N-methyl-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.32812324
• LogD (pH = 7.4): 1.8229089
• Log P: 2.0388951
• 摩尔折射率: 85.373 cm^3
• 极化性: 32.941917 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.05
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6