2-{1-[(3,4,5-trimethoxyphenyl)carbamoyl]piperidin-4-yl}acetic acid

• ChemBase编号: 37734
• 分子式: C17H24N2O6
• 平均质量: 352.38226
• 单一同位素质量: 352.1634365
• SMILES: C1N(CCC(C1)CC(=O)O)C(=O)Nc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(NC(=O)N2CCC(CC2)CC(=O)O)cc(c1OC)OC
• InChI: InChI=1S/C17H24N2O6/c1-23-13-9-12(10-14(24-2)16(13)25-3)18-17(22)19-6-4-11(5-7-19)8-15(20)21/h9-11H,4-8H2,1-3H3,(H,18,22)(H,20,21)
• InChIKey: GLESGQAYNPXJJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,4,5-trimethoxyphenyl)carbamoyl]piperidin-4-yl}acetic acid
• IUPAC传统名: {1-[(3,4,5-trimethoxyphenyl)carbamoyl]piperidin-4-yl}acetic acid
• 别名: (1-{[(3,4,5-Trimethoxyphenyl)amino]-carbonyl}piperidin-4-yl)acetic acid

登记号

• MDL号: MFCD12028240
• PubChem SID: 161001041
• PubChem CID: 25220614

理论计算性质

• Acid pKa: 4.086476
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.31319472
• LogD (pH = 7.4): -1.9939309
• Log P: 1.1134611
• 摩尔折射率: 91.7377 cm^3
• 极化性: 34.837654 Å^3
• 极化表面积: 97.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false