2-(1-{[4-ethoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}piperidin-2-yl)acetic acid

• ChemBase编号: 614284
• 分子式: C20H31NO3
• 平均质量: 333.46504
• 单一同位素质量: 333.23039386
• SMILES: N1(Cc2cc(c(cc2C)OCC)C(C)C)C(CC(=O)O)CCCC1
• Canonical SMILES: CCOc1cc(C)c(cc1C(C)C)CN1CCCCC1CC(=O)O
• InChI: InChI=1S/C20H31NO3/c1-5-24-19-10-15(4)16(11-18(19)14(2)3)13-21-9-7-6-8-17(21)12-20(22)23/h10-11,14,17H,5-9,12-13H2,1-4H3,(H,22,23)
• InChIKey: ZUFZQIHPMPGWJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[4-ethoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}piperidin-2-yl)acetic acid
• IUPAC传统名: {1-[(4-ethoxy-5-isopropyl-2-methylphenyl)methyl]piperidin-2-yl}acetic acid
• 别名: [1-(4-ethoxy-5-isopropyl-2-methylbenzyl)piperidin-2-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.4201226
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.764283
• LogD (pH = 7.4): 1.7641435
• Log P: 1.7662367
• 摩尔折射率: 97.6407 cm^3
• 极化性: 37.934654 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.45
• LOG S: -7.5
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7