2-{1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl}-N-methylacetamide

• ChemBase编号: 757342
• 分子式: C16H22ClFN2O2
• 平均质量: 328.8094832
• 单一同位素质量: 328.13538385
• SMILES: c1(c(cc(cc1Cl)CN1CCC(CC(=O)NC)CC1)F)OC
• Canonical SMILES: CNC(=O)CC1CCN(CC1)Cc1cc(F)c(c(c1)Cl)OC
• InChI: InChI=1S/C16H22ClFN2O2/c1-19-15(21)9-11-3-5-20(6-4-11)10-12-7-13(17)16(22-2)14(18)8-12/h7-8,11H,3-6,9-10H2,1-2H3,(H,19,21)
• InChIKey: DGXZAWNUBMSSKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl}-N-methylacetamide
• IUPAC传统名: 2-{1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl}-N-methylacetamide
• 别名: 2-[1-(3-chloro-5-fluoro-4-methoxybenzyl)piperidin-4-yl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.17569
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6400509
• LogD (pH = 7.4): 2.0266476
• Log P: 2.1821635
• 摩尔折射率: 85.761 cm^3
• 极化性: 33.020863 Å^3
• 极化表面积: 41.57 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: 1.92
• LOG S: -3.24
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5