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

• ChemBase编号: 571301
• 分子式: C21H25NO4
• 平均质量: 355.4275
• 单一同位素质量: 355.17835829
• SMILES: N1(CC(c2cc(C(=O)O)ccc2)CCC1)Cc1cc(OCCO)ccc1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C21H25NO4/c23-10-11-26-20-8-1-4-16(12-20)14-22-9-3-7-19(15-22)17-5-2-6-18(13-17)21(24)25/h1-2,4-6,8,12-13,19,23H,3,7,9-11,14-15H2,(H,24,25)
• InChIKey: VZNFCAYWMBZIBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7679708
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.33736715
• LogD (pH = 7.4): 0.33950812
• Log P: 0.34205043
• 摩尔折射率: 101.321 cm^3
• 极化性: 38.98789 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