2-{3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl}acetic acid

• ChemBase编号: 366859
• 分子式: C16H23NO3
• 平均质量: 277.35872
• 单一同位素质量: 277.1677936
• SMILES: N1(CC(=O)O)CC(CCc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)CCC1CCCN(C1)CC(=O)O
• InChI: InChI=1S/C16H23NO3/c1-20-15-8-6-13(7-9-15)4-5-14-3-2-10-17(11-14)12-16(18)19/h6-9,14H,2-5,10-12H2,1H3,(H,18,19)
• InChIKey: ZXKJUCCQJXKGGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl}acetic acid
• IUPAC传统名: {3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl}acetic acid
• 别名: {3-[2-(4-methoxyphenyl)ethyl]-1-piperidinyl}acetic acid

理论计算性质

JChem

• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 1.7625307
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.018204315
• LogD (pH = 7.4): 0.017723337
• Log P: 0.018234381
• 摩尔折射率: 78.4465 cm^3
• 极化性: 30.649664 Å^3

Provided by Chembridge

• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 3.35
• LOG S: -6.15