2-(4-{[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methyl}phenoxy)acetic acid

• ChemBase编号: 392212
• 分子式: C18H27NO5
• 平均质量: 337.41068
• 单一同位素质量: 337.18892297
• SMILES: N1(CC(CO)(CCC1)CCOC)Cc1ccc(OCC(=O)O)cc1
• Canonical SMILES: COCCC1(CO)CCCN(C1)Cc1ccc(cc1)OCC(=O)O
• InChI: InChI=1S/C18H27NO5/c1-23-10-8-18(14-20)7-2-9-19(13-18)11-15-3-5-16(6-4-15)24-12-17(21)22/h3-6,20H,2,7-14H2,1H3,(H,21,22)
• InChIKey: INCGLNKMXARGEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methyl}phenoxy)acetic acid
• IUPAC传统名: 4-{[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methyl}phenoxyacetic acid
• 别名: (4-{[3-(hydroxymethyl)-3-(2-methoxyethyl)-1-piperidinyl]methyl}phenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.19182
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5334272
• LogD (pH = 7.4): -1.5543767
• Log P: -1.5328667
• 摩尔折射率: 91.2158 cm^3
• 极化性: 35.741325 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: 0.7
• LOG S: -4.33
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 9