1-{[2-(carboxymethoxy)-5-chlorophenyl]methyl}-3-ethylpiperidine-3-carboxylic acid

• ChemBase编号: 486351
• 分子式: C17H22ClNO5
• 平均质量: 355.81328
• 单一同位素质量: 355.11865049
• SMILES: C1(C(=O)O)(CN(Cc2c(OCC(=O)O)ccc(c2)Cl)CCC1)CC
• Canonical SMILES: CCC1(CCCN(C1)Cc1cc(Cl)ccc1OCC(=O)O)C(=O)O
• InChI: InChI=1S/C17H22ClNO5/c1-2-17(16(22)23)6-3-7-19(11-17)9-12-8-13(18)4-5-14(12)24-10-15(20)21/h4-5,8H,2-3,6-7,9-11H2,1H3,(H,20,21)(H,22,23)
• InChIKey: GDGPHOBRLKLWFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9848523
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5607251
• LogD (pH = 7.4): -3.0314403
• Log P: 0.059599746
• 摩尔折射率: 89.2832 cm^3
• 极化性: 35.029987 Å^3
• 极化表面积: 87.07 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: 6
• 质子供体: 2
• Log P: 2.72
• LOG S: -6.19
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 7