1-(2-{[(2,3-difluoro-6-methoxyphenyl)methyl](methyl)amino}ethyl)piperidin-2-one

• ChemBase编号: 771022
• 分子式: C16H22F2N2O2
• 平均质量: 312.3548864
• 单一同位素质量: 312.16493439
• SMILES: c1(c(c(ccc1OC)F)F)CN(CCN1C(=O)CCCC1)C
• Canonical SMILES: COc1ccc(c(c1CN(CCN1CCCCC1=O)C)F)F
• InChI: InChI=1S/C16H22F2N2O2/c1-19(9-10-20-8-4-3-5-15(20)21)11-12-14(22-2)7-6-13(17)16(12)18/h6-7H,3-5,8-11H2,1-2H3
• InChIKey: KRTIVQPGHWGVIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(2,3-difluoro-6-methoxyphenyl)methyl](methyl)amino}ethyl)piperidin-2-one
• IUPAC传统名: 1-(2-{[(2,3-difluoro-6-methoxyphenyl)methyl](methyl)amino}ethyl)piperidin-2-one
• 别名: 1-{2-[(2,3-difluoro-6-methoxybenzyl)(methyl)amino]ethyl}piperidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2199615
• LogD (pH = 7.4): 1.9355762
• Log P: 1.9594857
• 摩尔折射率: 81.2833 cm^3
• 极化性: 30.810543 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: 2.39
• LOG S: -3.52
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6