3-(1-{[2-(carboxymethoxy)-5-chlorophenyl]methyl}piperidin-2-yl)propanoic acid

• ChemBase编号: 736462
• 分子式: C17H22ClNO5
• 平均质量: 355.81328
• 单一同位素质量: 355.11865049
• SMILES: N1(Cc2c(OCC(=O)O)ccc(c2)Cl)C(CCC(=O)O)CCCC1
• Canonical SMILES: OC(=O)CCC1CCCCN1Cc1cc(Cl)ccc1OCC(=O)O
• InChI: InChI=1S/C17H22ClNO5/c18-13-4-6-15(24-11-17(22)23)12(9-13)10-19-8-2-1-3-14(19)5-7-16(20)21/h4,6,9,14H,1-3,5,7-8,10-11H2,(H,20,21)(H,22,23)
• InChIKey: NHRBXUPUVKCADZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[2-(carboxymethoxy)-5-chlorophenyl]methyl}piperidin-2-yl)propanoic acid
• IUPAC传统名: 3-(1-{[2-(carboxymethoxy)-5-chlorophenyl]methyl}piperidin-2-yl)propanoic acid
• 别名: 3-{1-[2-(carboxymethoxy)-5-chlorobenzyl]piperidin-2-yl}propanoic acid

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 2
• Log P: 2.31
• LOG S: -5.84
• 极化表面积: 87.07 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 3.2076674
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6093613
• LogD (pH = 7.4): -3.2388597
• Log P: -0.36306027
• 摩尔折射率: 89.3045 cm^3
• 极化性: 35.029984 Å^3
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 8