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

• ChemBase编号: 560888
• 分子式: C22H28FN3O2
• 平均质量: 385.4750232
• 单一同位素质量: 385.21655537
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)CN1CCC(C(=O)OCC)(CC2CC2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1c[nH]nc1c1cccc(c1)F)CC1CC1
• InChI: InChI=1S/C22H28FN3O2/c1-2-28-21(27)22(13-16-6-7-16)8-10-26(11-9-22)15-18-14-24-25-20(18)17-4-3-5-19(23)12-17/h3-5,12,14,16H,2,6-11,13,15H2,1H3,(H,24,25)
• InChIKey: MYPOZRBKYICUNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.416926
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6208824
• LogD (pH = 7.4): 3.3949099
• Log P: 4.2388616
• 摩尔折射率: 107.6177 cm^3
• 极化性: 42.503788 Å^3
• 极化表面积: 58.22 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: 4
• 质子供体: 1
• Log P: 4.13
• LOG S: -4.22
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6