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

• ChemBase编号: 404567
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: C1(C(=O)OCC)(Cc2cc(F)ccc2)CCN(Cc2n[nH]cc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1n[nH]cc1)Cc1cccc(c1)F
• InChI: InChI=1S/C19H24FN3O2/c1-2-25-18(24)19(13-15-4-3-5-16(20)12-15)7-10-23(11-8-19)14-17-6-9-21-22-17/h3-6,9,12H,2,7-8,10-11,13-14H2,1H3,(H,21,22)
• InChIKey: QJIBGJBSQSKBAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.1909685
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8133057
• LogD (pH = 7.4): 3.0512862
• Log P: 3.1532
• 摩尔折射率: 95.0789 cm^3
• 极化性: 36.37222 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -3.32
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5