N-(2-{1-[(2,3-difluoro-6-methoxyphenyl)methyl]piperidin-2-yl}ethyl)acetamide

• ChemBase编号: 507257
• 分子式: C17H24F2N2O2
• 平均质量: 326.3814664
• 单一同位素质量: 326.18058446
• SMILES: c1(CN2C(CCNC(=O)C)CCCC2)c(c(ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1CN1CCCCC1CCNC(=O)C)F)F
• InChI: InChI=1S/C17H24F2N2O2/c1-12(22)20-9-8-13-5-3-4-10-21(13)11-14-16(23-2)7-6-15(18)17(14)19/h6-7,13H,3-5,8-11H2,1-2H3,(H,20,22)
• InChIKey: LKQUWKPKGSHTBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.427191
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.34270614
• LogD (pH = 7.4): 1.8260113
• Log P: 2.0343308
• 摩尔折射率: 85.5679 cm^3
• 极化性: 32.638744 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 1.79
• LOG S: -3.11
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6