2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-[3-(methoxymethyl)phenyl]acetic acid

• ChemBase编号: 747299
• 分子式: C21H25NO4
• 平均质量: 355.4275
• 单一同位素质量: 355.17835829
• SMILES: N1(C(c2cc(COC)ccc2)C(=O)O)CCC(CC1)(c1ccccc1)O
• Canonical SMILES: COCc1cccc(c1)C(N1CCC(CC1)(O)c1ccccc1)C(=O)O
• InChI: InChI=1S/C21H25NO4/c1-26-15-16-6-5-7-17(14-16)19(20(23)24)22-12-10-21(25,11-13-22)18-8-3-2-4-9-18/h2-9,14,19,25H,10-13,15H2,1H3,(H,23,24)
• InChIKey: BWFMKNZQYZOSHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-[3-(methoxymethyl)phenyl]acetic acid
• IUPAC传统名: (4-hydroxy-4-phenylpiperidin-1-yl)[3-(methoxymethyl)phenyl]acetic acid
• 别名: (4-hydroxy-4-phenylpiperidin-1-yl)[3-(methoxymethyl)phenyl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.4868966
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.28228977
• LogD (pH = 7.4): -0.2883178
• Log P: -0.28231212
• 摩尔折射率: 100.2242 cm^3
• 极化性: 39.099148 Å^3
• 极化表面积: 70.0 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: 5
• 质子供体: 2
• Log P: 1.83
• LOG S: -5.42
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 6