4-hydroxy-1-[(2-methylphenyl)methyl]piperidine-4-carboxylic acid

• ChemBase编号: 749596
• 分子式: C14H19NO3
• 平均质量: 249.30556
• 单一同位素质量: 249.13649347
• SMILES: C1(C(=O)O)(CCN(Cc2c(C)cccc2)CC1)O
• Canonical SMILES: OC(=O)C1(O)CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C14H19NO3/c1-11-4-2-3-5-12(11)10-15-8-6-14(18,7-9-15)13(16)17/h2-5,18H,6-10H2,1H3,(H,16,17)
• InChIKey: PTSNGBDTSFOZDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1-[(2-methylphenyl)methyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-hydroxy-1-[(2-methylphenyl)methyl]piperidine-4-carboxylic acid
• 别名: 4-hydroxy-1-(2-methylbenzyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5852833
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2817613
• LogD (pH = 7.4): -1.2852263
• Log P: -1.2790033
• 摩尔折射率: 69.4906 cm^3
• 极化性: 26.911991 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.6
• LOG S: -3.6
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 3