2-{1-[(2-chloro-3,6-difluorophenyl)methyl]piperidin-4-yl}-N-methylacetamide

• ChemBase编号: 653886
• 分子式: C15H19ClF2N2O
• 平均质量: 316.7739664
• 单一同位素质量: 316.11539736
• SMILES: c1(c(c(ccc1F)F)Cl)CN1CCC(CC(=O)NC)CC1
• Canonical SMILES: CNC(=O)CC1CCN(CC1)Cc1c(F)ccc(c1Cl)F
• InChI: InChI=1S/C15H19ClF2N2O/c1-19-14(21)8-10-4-6-20(7-5-10)9-11-12(17)2-3-13(18)15(11)16/h2-3,10H,4-9H2,1H3,(H,19,21)
• InChIKey: KLXTYINVYRBODZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-chloro-3,6-difluorophenyl)methyl]piperidin-4-yl}-N-methylacetamide
• IUPAC传统名: 2-{1-[(2-chloro-3,6-difluorophenyl)methyl]piperidin-4-yl}-N-methylacetamide
• 别名: 2-[1-(2-chloro-3,6-difluorobenzyl)piperidin-4-yl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.919588
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4112132
• LogD (pH = 7.4): 2.4270701
• Log P: 2.4825368
• 摩尔折射率: 79.5142 cm^3
• 极化性: 30.229486 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.55
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4