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

• ChemBase编号: 651153
• 分子式: C25H26FN3O3
• 平均质量: 435.4906432
• 单一同位素质量: 435.19581993
• SMILES: C1(CN(C(=O)c2cc(n3nccc3)ccc2)CCC1)(C(=O)OCC)Cc1ccc(F)cc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cccc(c1)n1cccn1)Cc1ccc(cc1)F
• InChI: InChI=1S/C25H26FN3O3/c1-2-32-24(31)25(17-19-8-10-21(26)11-9-19)12-4-14-28(18-25)23(30)20-6-3-7-22(16-20)29-15-5-13-27-29/h3,5-11,13,15-16H,2,4,12,14,17-18H2,1H3
• InChIKey: IFJTUJKIXJXBIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3658085
• LogD (pH = 7.4): 4.365865
• Log P: 4.3658657
• 摩尔折射率: 120.4505 cm^3
• 极化性: 46.100468 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: 4.93
• LOG S: -5.17
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5