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

• ChemBase编号: 340656
• 分子式: C22H25NO5
• 平均质量: 383.4376
• 单一同位素质量: 383.17327291
• SMILES: N1(C(=O)Cc2cc(c(cc2)OC)OC)CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C22H25NO5/c1-27-19-9-8-15(11-20(19)28-2)12-21(24)23-10-4-7-18(14-23)16-5-3-6-17(13-16)22(25)26/h3,5-6,8-9,11,13,18H,4,7,10,12,14H2,1-2H3,(H,25,26)
• InChIKey: KRXACTGOWKRGCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.040962
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4725897
• LogD (pH = 7.4): -0.19231917
• Log P: 2.942787
• 摩尔折射率: 105.8724 cm^3
• 极化性: 40.660122 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.41
• LOG S: -4.91
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 6