1-(ethylcarbamoyl)-4-(2-fluoro-5-methylphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 818578
• 分子式: C16H21FN2O4
• 平均质量: 324.3473432
• 单一同位素质量: 324.14853538
• SMILES: C1(Oc2c(ccc(c2)C)F)(C(=O)O)CCN(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)N1CCC(CC1)(Oc1cc(C)ccc1F)C(=O)O
• InChI: InChI=1S/C16H21FN2O4/c1-3-18-15(22)19-8-6-16(7-9-19,14(20)21)23-13-10-11(2)4-5-12(13)17/h4-5,10H,3,6-9H2,1-2H3,(H,18,22)(H,20,21)
• InChIKey: NLSQKQMXEWHCNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(ethylcarbamoyl)-4-(2-fluoro-5-methylphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(ethylcarbamoyl)-4-(2-fluoro-5-methylphenoxy)piperidine-4-carboxylic acid
• 别名: 1-[(ethylamino)carbonyl]-4-(2-fluoro-5-methylphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.789441
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.033932637
• LogD (pH = 7.4): -1.5887351
• Log P: 1.6784673
• 摩尔折射率: 81.9475 cm^3
• 极化性: 31.254843 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.45
• LOG S: -3.66
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4