1-[(4-acetamidophenyl)methyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 590084
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: C1(C(=O)O)(Oc2c(C)cccc2)CCN(CC1)Cc1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCC(CC1)(Oc1ccccc1C)C(=O)O
• InChI: InChI=1S/C22H26N2O4/c1-16-5-3-4-6-20(16)28-22(21(26)27)11-13-24(14-12-22)15-18-7-9-19(10-8-18)23-17(2)25/h3-10H,11-15H2,1-2H3,(H,23,25)(H,26,27)
• InChIKey: LSAUVOQFBDYQLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-acetamidophenyl)methyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(4-acetamidophenyl)methyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid
• 别名: 1-[4-(acetylamino)benzyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.393011
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.29303342
• LogD (pH = 7.4): 0.26821357
• Log P: 0.2941578
• 摩尔折射率: 108.6135 cm^3
• 极化性: 41.44124 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.73
• LOG S: -4.32
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6