1-{[4-(2-hydroxyethoxy)phenyl]methyl}-3-(2-methoxyethyl)piperidine-3-carboxylic acid

• ChemBase编号: 709277
• 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(Cc2ccc(cc2)OCCO)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)Cc1ccc(cc1)OCCO)C(=O)O
• InChI: InChI=1S/C18H27NO5/c1-23-11-8-18(17(21)22)7-2-9-19(14-18)13-15-3-5-16(6-4-15)24-12-10-20/h3-6,20H,2,7-14H2,1H3,(H,21,22)
• InChIKey: NRNJFVOLIGDONC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(2-hydroxyethoxy)phenyl]methyl}-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-{[4-(2-hydroxyethoxy)phenyl]methyl}-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• 别名: 1-[4-(2-hydroxyethoxy)benzyl]-3-(2-methoxyethyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3786628
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2297795
• LogD (pH = 7.4): -1.2308693
• Log P: -1.2280293
• 摩尔折射率: 91.366 cm^3
• 极化性: 35.74171 Å^3
• 极化表面积: 79.23 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: 2
• Log P: 0.95
• LOG S: -4.54
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 9