2-(2-{[3-(4-methylphenoxymethyl)piperidin-1-yl]methyl}phenoxy)acetic acid

• ChemBase编号: 539033
• 分子式: C22H27NO4
• 平均质量: 369.45408
• 单一同位素质量: 369.19400835
• SMILES: N1(Cc2c(OCC(=O)O)cccc2)CC(COc2ccc(cc2)C)CCC1
• Canonical SMILES: OC(=O)COc1ccccc1CN1CCCC(C1)COc1ccc(cc1)C
• InChI: InChI=1S/C22H27NO4/c1-17-8-10-20(11-9-17)26-15-18-5-4-12-23(13-18)14-19-6-2-3-7-21(19)27-16-22(24)25/h2-3,6-11,18H,4-5,12-16H2,1H3,(H,24,25)
• InChIKey: USIAUZKEPYXVNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[3-(4-methylphenoxymethyl)piperidin-1-yl]methyl}phenoxy)acetic acid
• IUPAC传统名: 2-{[3-(4-methylphenoxymethyl)piperidin-1-yl]methyl}phenoxyacetic acid
• 别名: [2-({3-[(4-methylphenoxy)methyl]piperidin-1-yl}methyl)phenoxy]acetic acid

理论计算性质

JChem

• Acid pKa: 3.488632
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1705223
• LogD (pH = 7.4): 1.144142
• Log P: 1.1720479
• 摩尔折射率: 104.8931 cm^3
• 极化性: 40.917072 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.96
• LOG S: -5.64
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 8