ethyl 4-[(3-fluorophenyl)methyl]-1-[3-(1H-pyrazol-1-yl)propyl]piperidine-4-carboxylate

• ChemBase编号: 764580
• 分子式: C21H28FN3O2
• 平均质量: 373.4643232
• 单一同位素质量: 373.21655537
• SMILES: C1(C(=O)OCC)(Cc2cc(F)ccc2)CCN(CC1)CCCn1nccc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)CCCn1cccn1)Cc1cccc(c1)F
• InChI: InChI=1S/C21H28FN3O2/c1-2-27-20(26)21(17-18-6-3-7-19(22)16-18)8-14-24(15-9-21)11-5-13-25-12-4-10-23-25/h3-4,6-7,10,12,16H,2,5,8-9,11,13-15,17H2,1H3
• InChIKey: LSAQUMANWCPVKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(3-fluorophenyl)methyl]-1-[3-(1H-pyrazol-1-yl)propyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(3-fluorophenyl)methyl]-1-[3-(pyrazol-1-yl)propyl]piperidine-4-carboxylate
• 别名: ethyl 4-(3-fluorobenzyl)-1-[3-(1H-pyrazol-1-yl)propyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.2225968
• LogD (pH = 7.4): 1.8848693
• Log P: 3.3326116
• 摩尔折射率: 115.1589 cm^3
• 极化性: 39.970844 Å^3
• 极化表面积: 47.36 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: 5
• 质子供体: 0
• Log P: 3.33
• LOG S: -3.75
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7