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

• ChemBase编号: 493929
• 分子式: C22H28FN3O3
• 平均质量: 401.4744232
• 单一同位素质量: 401.21146999
• SMILES: C1(CN(C(=O)CCc2cn(nc2)C)CCC1)(C(=O)OCC)Cc1ccc(F)cc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCc1cnn(c1)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H28FN3O3/c1-3-29-21(28)22(13-17-5-8-19(23)9-6-17)11-4-12-26(16-22)20(27)10-7-18-14-24-25(2)15-18/h5-6,8-9,14-15H,3-4,7,10-13,16H2,1-2H3
• InChIKey: ZGQKLHDBKVNTBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1325378
• LogD (pH = 7.4): 3.1326401
• Log P: 3.1326413
• 摩尔折射率: 119.6446 cm^3
• 极化性: 41.52349 Å^3
• 极化表面积: 64.43 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: 2.74
• LOG S: -4.85
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6