3-(2-methoxyethyl)-1-[2-(3-methoxyphenoxy)ethyl]piperidine-3-carboxylic acid

• ChemBase编号: 821709
• 分子式: C18H27NO5
• 平均质量: 337.41068
• 单一同位素质量: 337.18892297
• SMILES: C1(C(=O)O)(CN(CCOc2cc(OC)ccc2)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)CCOc1cccc(c1)OC)C(=O)O
• InChI: InChI=1S/C18H27NO5/c1-22-11-8-18(17(20)21)7-4-9-19(14-18)10-12-24-16-6-3-5-15(13-16)23-2/h3,5-6,13H,4,7-12,14H2,1-2H3,(H,20,21)
• InChIKey: ZEVJJXWMUAOMJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-1-[2-(3-methoxyphenoxy)ethyl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-(2-methoxyethyl)-1-[2-(3-methoxyphenoxy)ethyl]piperidine-3-carboxylic acid
• 别名: 3-(2-methoxyethyl)-1-[2-(3-methoxyphenoxy)ethyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2710605
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6196631
• LogD (pH = 7.4): -0.621692
• Log P: -0.61832803
• 摩尔折射率: 91.0133 cm^3
• 极化性: 35.801292 Å^3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.14
• LOG S: -5.56
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 9