1-{3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}-2-methoxyethan-1-one

• ChemBase编号: 722847
• 分子式: C16H21F2NO3
• 平均质量: 313.3396464
• 单一同位素质量: 313.14894998
• SMILES: N1(C(=O)COC)CC(Cc2c(cc(cc2)F)F)(CO)CCC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)(CO)Cc1ccc(cc1F)F
• InChI: InChI=1S/C16H21F2NO3/c1-22-9-15(21)19-6-2-5-16(10-19,11-20)8-12-3-4-13(17)7-14(12)18/h3-4,7,20H,2,5-6,8-11H2,1H3
• InChIKey: DLNLTFPWDLKKQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}-2-methoxyethan-1-one
• IUPAC传统名: 1-{3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}-2-methoxyethanone
• 别名: [3-(2,4-difluorobenzyl)-1-(methoxyacetyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.059482
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4192874
• LogD (pH = 7.4): 1.4192874
• Log P: 1.4192874
• 摩尔折射率: 78.6279 cm^3
• 极化性: 29.97625 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.1
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4