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

• ChemBase编号: 335330
• 分子式: C21H28FN3O2
• 平均质量: 373.4643232
• 单一同位素质量: 373.21655537
• SMILES: c1(cn(nc1)CC)CN1CCC(C(=O)OCC)(Cc2cc(F)ccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cnn(c1)CC)Cc1cccc(c1)F
• InChI: InChI=1S/C21H28FN3O2/c1-3-25-16-18(14-23-25)15-24-10-8-21(9-11-24,20(26)27-4-2)13-17-6-5-7-19(22)12-17/h5-7,12,14,16H,3-4,8-11,13,15H2,1-2H3
• InChIKey: YDHRMTOAMOGKAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4628211
• LogD (pH = 7.4): 3.1381588
• Log P: 3.5522122
• 摩尔折射率: 115.5657 cm^3
• 极化性: 39.96674 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.43
• LOG S: -3.46
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5