4-{1-[2-(3-hydroxyphenyl)acetyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 624117
• 分子式: C20H21NO4
• 平均质量: 339.38504
• 单一同位素质量: 339.14705816
• SMILES: N1(C(=O)Cc2cc(O)ccc2)CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: Oc1cccc(c1)CC(=O)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H21NO4/c22-18-5-1-3-14(11-18)12-19(23)21-10-2-4-17(13-21)15-6-8-16(9-7-15)20(24)25/h1,3,5-9,11,17,22H,2,4,10,12-13H2,(H,24,25)
• InChIKey: VMOXSOIEQSBNBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-(3-hydroxyphenyl)acetyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 4-{1-[2-(3-hydroxyphenyl)acetyl]piperidin-3-yl}benzoic acid
• 别名: 4-{1-[(3-hydroxyphenyl)acetyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.067257
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.509489
• LogD (pH = 7.4): -0.1686046
• Log P: 2.954564
• 摩尔折射率: 94.9269 cm^3
• 极化性: 36.22048 Å^3
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.94
• LOG S: -3.61
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 4