N-({1-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]piperidin-3-yl}methyl)acetamide

• ChemBase编号: 573703
• 分子式: C16H22ClFN2O2
• 平均质量: 328.8094832
• 单一同位素质量: 328.13538385
• SMILES: c1(c(c(ccc1Cl)OC)F)CN1CC(CNC(=O)C)CCC1
• Canonical SMILES: COc1ccc(c(c1F)CN1CCCC(C1)CNC(=O)C)Cl
• InChI: InChI=1S/C16H22ClFN2O2/c1-11(21)19-8-12-4-3-7-20(9-12)10-13-14(17)5-6-15(22-2)16(13)18/h5-6,12H,3-4,7-10H2,1-2H3,(H,19,21)
• InChIKey: PDMGQSGRXIMGKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]piperidin-3-yl}methyl)acetamide
• IUPAC传统名: N-({1-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]piperidin-3-yl}methyl)acetamide
• 别名: N-{[1-(6-chloro-2-fluoro-3-methoxybenzyl)piperidin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.195393
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.51574004
• LogD (pH = 7.4): 1.8871368
• Log P: 2.0358999
• 摩尔折射率: 85.6299 cm^3
• 极化性: 32.99904 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: 2.15
• LOG S: -3.44
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5