2-[4-(hydroxymethyl)phenyl]-2-[4-(2-methoxyethoxy)piperidin-1-yl]acetic acid

• ChemBase编号: 522177
• 分子式: C17H25NO5
• 平均质量: 323.3841
• 单一同位素质量: 323.17327291
• SMILES: N1(C(C(=O)O)c2ccc(cc2)CO)CCC(CC1)OCCOC
• Canonical SMILES: OCc1ccc(cc1)C(C(=O)O)N1CCC(CC1)OCCOC
• InChI: InChI=1S/C17H25NO5/c1-22-10-11-23-15-6-8-18(9-7-15)16(17(20)21)14-4-2-13(12-19)3-5-14/h2-5,15-16,19H,6-12H2,1H3,(H,20,21)
• InChIKey: DOLFJEKNXSXYGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(hydroxymethyl)phenyl]-2-[4-(2-methoxyethoxy)piperidin-1-yl]acetic acid
• IUPAC传统名: [4-(hydroxymethyl)phenyl][4-(2-methoxyethoxy)piperidin-1-yl]acetic acid
• 别名: [4-(hydroxymethyl)phenyl][4-(2-methoxyethoxy)piperidin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.3690484
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9785159
• LogD (pH = 7.4): -1.9821149
• Log P: -1.9785417
• 摩尔折射率: 86.7655 cm^3
• 极化性: 33.914818 Å^3
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.25
• LOG S: -3.84
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 8