ethyl 3-[(4-fluorophenyl)methyl]-1-(pyridine-4-carbonyl)piperidine-3-carboxylate

• ChemBase编号: 522387
• 分子式: C21H23FN2O3
• 平均质量: 370.4173232
• 单一同位素质量: 370.16927083
• SMILES: C1(CN(C(=O)c2ccncc2)CCC1)(C(=O)OCC)Cc1ccc(F)cc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1ccncc1)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H23FN2O3/c1-2-27-20(26)21(14-16-4-6-18(22)7-5-16)10-3-13-24(15-21)19(25)17-8-11-23-12-9-17/h4-9,11-12H,2-3,10,13-15H2,1H3
• InChIKey: RSGWHTKBSATGQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(4-fluorophenyl)methyl]-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(4-fluorophenyl)methyl]-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
• 别名: ethyl 3-(4-fluorobenzyl)-1-isonicotinoyl-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0595152
• LogD (pH = 7.4): 3.0623386
• Log P: 3.0623748
• 摩尔折射率: 99.9319 cm^3
• 极化性: 38.1496 Å^3
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.3
• LOG S: -3.02
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 4