(4-methoxyphenyl)[2-(pyridin-3-yl)piperidin-1-yl]phosphinic acid

• ChemBase编号: 203233
• 分子式: C17H21N2O3P
• 平均质量: 332.334001
• 单一同位素质量: 332.12897917
• SMILES: P(=O)(N1C(c2cnccc2)CCCC1)(c1ccc(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1)P(=O)(N1CCCCC1c1cccnc1)O
• InChI: InChI=1S/C17H21N2O3P/c1-22-15-7-9-16(10-8-15)23(20,21)19-12-3-2-6-17(19)14-5-4-11-18-13-14/h4-5,7-11,13,17H,2-3,6,12H2,1H3,(H,20,21)
• InChIKey: FSFLRRUUVLFUGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-methoxyphenyl)[2-(pyridin-3-yl)piperidin-1-yl]phosphinic acid
• IUPAC传统名: 4-methoxyphenyl(2-(pyridin-3-yl)piperidin-1-yl)phosphinic acid

登记号

• PubChem SID: 164259143
• PubChem CID: 3521318

理论计算性质

• Acid pKa: 2.4638577
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.37476397
• LogD (pH = 7.4): -0.4551643
• Log P: -0.0742129
• 摩尔折射率: 89.3063 cm^3
• 极化性: 34.851944 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Rotamers C-P Diastereomers
• 分类: Derivatives & analogs of Natural Compounds