ethyl 4-[(3-fluorophenyl)methyl]-1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperidine-4-carboxylate

• ChemBase编号: 500184
• 分子式: C22H28FN3O3
• 平均质量: 401.4744232
• 单一同位素质量: 401.21146999
• SMILES: c1(C(=O)N2CCC(C(=O)OCC)(Cc3cc(F)ccc3)CC2)cn(nc1)C(C)C
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1cnn(c1)C(C)C)Cc1cccc(c1)F
• InChI: InChI=1S/C22H28FN3O3/c1-4-29-21(28)22(13-17-6-5-7-19(23)12-17)8-10-25(11-9-22)20(27)18-14-24-26(15-18)16(2)3/h5-7,12,14-16H,4,8-11,13H2,1-3H3
• InChIKey: VBUBZVQBAVRNNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(3-fluorophenyl)methyl]-1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(3-fluorophenyl)methyl]-1-(1-isopropylpyrazole-4-carbonyl)piperidine-4-carboxylate
• 别名: ethyl 4-(3-fluorobenzyl)-1-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3253708
• LogD (pH = 7.4): 3.3253827
• Log P: 3.3253827
• 摩尔折射率: 120.3136 cm^3
• 极化性: 41.32008 Å^3
• 极化表面积: 64.43 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: 5
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.79
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4