4-(1-{[3-(2-hydroxyethoxy)phenyl]methyl}piperidin-3-yl)benzoic acid

• ChemBase编号: 318790
• 分子式: C21H25NO4
• 平均质量: 355.4275
• 单一同位素质量: 355.17835829
• SMILES: N1(CC(c2ccc(C(=O)O)cc2)CCC1)Cc1cc(OCCO)ccc1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C21H25NO4/c23-11-12-26-20-5-1-3-16(13-20)14-22-10-2-4-19(15-22)17-6-8-18(9-7-17)21(24)25/h1,3,5-9,13,19,23H,2,4,10-12,14-15H2,(H,24,25)
• InChIKey: ZVQAUDGHAJSDOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[3-(2-hydroxyethoxy)phenyl]methyl}piperidin-3-yl)benzoic acid
• IUPAC传统名: 4-(1-{[3-(2-hydroxyethoxy)phenyl]methyl}piperidin-3-yl)benzoic acid
• 别名: 4-{1-[3-(2-hydroxyethoxy)benzyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.9087367
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.33519015
• LogD (pH = 7.4): 0.3402251
• Log P: 0.34245846
• 摩尔折射率: 101.321 cm^3
• 极化性: 38.987988 Å^3
• 极化表面积: 70.0 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: 5
• 质子供体: 2
• Log P: 2.87
• LOG S: -4.24
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 7