1-{2-[4-(hydroxymethyl)phenyl]acetyl}-3-(2-methoxyethyl)piperidine-3-carboxylic acid

• ChemBase编号: 715775
• 分子式: C18H25NO5
• 平均质量: 335.3948
• 单一同位素质量: 335.17327291
• SMILES: C1(C(=O)O)(CN(C(=O)Cc2ccc(cc2)CO)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)C(=O)Cc1ccc(cc1)CO)C(=O)O
• InChI: InChI=1S/C18H25NO5/c1-24-10-8-18(17(22)23)7-2-9-19(13-18)16(21)11-14-3-5-15(12-20)6-4-14/h3-6,20H,2,7-13H2,1H3,(H,22,23)
• InChIKey: LFZSCIZIBXDBKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(hydroxymethyl)phenyl]acetyl}-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-{2-[4-(hydroxymethyl)phenyl]acetyl}-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• 别名: 1-{[4-(hydroxymethyl)phenyl]acetyl}-3-(2-methoxyethyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.34146
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.26574
• LogD (pH = 7.4): -2.0123217
• Log P: 0.92010283
• 摩尔折射率: 89.8069 cm^3
• 极化性: 34.760265 Å^3
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.46
• LOG S: -2.04
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 7