4-hydroxy-1-[(4-methoxy-3-methylphenyl)methyl]piperidine-4-carboxylic acid

• ChemBase编号: 765278
• 分子式: C15H21NO4
• 平均质量: 279.33154
• 单一同位素质量: 279.14705816
• SMILES: C1(C(=O)O)(CCN(Cc2cc(c(cc2)OC)C)CC1)O
• Canonical SMILES: COc1ccc(cc1C)CN1CCC(CC1)(O)C(=O)O
• InChI: InChI=1S/C15H21NO4/c1-11-9-12(3-4-13(11)20-2)10-16-7-5-15(19,6-8-16)14(17)18/h3-4,9,19H,5-8,10H2,1-2H3,(H,17,18)
• InChIKey: IBJHANMADOXTME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1-[(4-methoxy-3-methylphenyl)methyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-hydroxy-1-[(4-methoxy-3-methylphenyl)methyl]piperidine-4-carboxylic acid
• 别名: 4-hydroxy-1-(4-methoxy-3-methylbenzyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2286665
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4365804
• LogD (pH = 7.4): -1.4614244
• Log P: -1.4360331
• 摩尔折射率: 75.9538 cm^3
• 极化性: 29.44435 Å^3
• 极化表面积: 70.0 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: 5
• 质子供体: 2
• Log P: 0.52
• LOG S: -3.75
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 4