ethyl 1-[2-(diethylamino)acetyl]-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 446243
• 分子式: C21H31FN2O3
• 平均质量: 378.4808432
• 单一同位素质量: 378.23187108
• SMILES: C1(CN(C(=O)CN(CC)CC)CCC1)(C(=O)OCC)Cc1ccc(F)cc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CN(CC)CC)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H31FN2O3/c1-4-23(5-2)15-19(25)24-13-7-12-21(16-24,20(26)27-6-3)14-17-8-10-18(22)11-9-17/h8-11H,4-7,12-16H2,1-3H3
• InChIKey: PBSOBYIWFMOLLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(diethylamino)acetyl]-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[2-(diethylamino)acetyl]-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-(N,N-diethylglycyl)-3-(4-fluorobenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.51981544
• LogD (pH = 7.4): 2.2883987
• Log P: 3.0309873
• 摩尔折射率: 104.3445 cm^3
• 极化性: 40.38924 Å^3
• 极化表面积: 49.85 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: 4
• 质子供体: 0
• Log P: 4.52
• LOG S: -2.76
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4