3-[(3-ethyl-3-hydroxypiperidin-1-yl)methyl]benzoic acid

• ChemBase编号: 637611
• 分子式: C15H21NO3
• 平均质量: 263.33214
• 单一同位素质量: 263.15214354
• SMILES: N1(CC(O)(CCC1)CC)Cc1cc(C(=O)O)ccc1
• Canonical SMILES: CCC1(O)CCCN(C1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C15H21NO3/c1-2-15(19)7-4-8-16(11-15)10-12-5-3-6-13(9-12)14(17)18/h3,5-6,9,19H,2,4,7-8,10-11H2,1H3,(H,17,18)
• InChIKey: NNJZFONAXIZRRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-ethyl-3-hydroxypiperidin-1-yl)methyl]benzoic acid
• IUPAC传统名: 3-[(3-ethyl-3-hydroxypiperidin-1-yl)methyl]benzoic acid
• 别名: 3-[(3-ethyl-3-hydroxypiperidin-1-yl)methyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.5036094
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5814108
• LogD (pH = 7.4): -0.58640736
• Log P: -0.5791801
• 摩尔折射率: 74.5226 cm^3
• 极化性: 28.79744 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.11
• LOG S: -2.92
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4