N-(2-{1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-2-yl}ethyl)acetamide

• ChemBase编号: 731907
• 分子式: C17H25FN2O2
• 平均质量: 308.3910032
• 单一同位素质量: 308.19000627
• SMILES: N1(Cc2c(ccc(c2)OC)F)C(CCNC(=O)C)CCCC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCCC1CCNC(=O)C)F
• InChI: InChI=1S/C17H25FN2O2/c1-13(21)19-9-8-15-5-3-4-10-20(15)12-14-11-16(22-2)6-7-17(14)18/h6-7,11,15H,3-5,8-10,12H2,1-2H3,(H,19,21)
• InChIKey: WDFOVLYNVFPAQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-2-yl}ethyl)acetamide
• IUPAC传统名: N-(2-{1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-2-yl}ethyl)acetamide
• 别名: N-{2-[1-(2-fluoro-5-methoxybenzyl)-2-piperidinyl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.010935
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.51383996
• LogD (pH = 7.4): 1.2420081
• Log P: 1.891629
• 摩尔折射率: 85.3515 cm^3
• 极化性: 32.925636 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: 1.78
• LOG S: -2.97
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6