ethyl 1-[1-(4-{[(2-fluorophenyl)methyl]carbamoyl}phenyl)piperidin-4-yl]piperidine-4-carboxylate

• ChemBase编号: 403962
• 分子式: C27H34FN3O3
• 平均质量: 467.5755632
• 单一同位素质量: 467.25842018
• SMILES: N1(c2ccc(C(=O)NCc3c(F)cccc3)cc2)CCC(N2CCC(C(=O)OCC)CC2)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C1CCN(CC1)c1ccc(cc1)C(=O)NCc1ccccc1F
• InChI: InChI=1S/C27H34FN3O3/c1-2-34-27(33)21-11-15-30(16-12-21)24-13-17-31(18-14-24)23-9-7-20(8-10-23)26(32)29-19-22-5-3-4-6-25(22)28/h3-10,21,24H,2,11-19H2,1H3,(H,29,32)
• InChIKey: YCUXAMNRGFMQNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[1-(4-{[(2-fluorophenyl)methyl]carbamoyl}phenyl)piperidin-4-yl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[1-(4-{[(2-fluorophenyl)methyl]carbamoyl}phenyl)piperidin-4-yl]piperidine-4-carboxylate
• 别名: ethyl 1'-(4-{[(2-fluorobenzyl)amino]carbonyl}phenyl)-1,4'-bipiperidine-4-carboxylate

理论计算性质

JChem

• Acid pKa: 15.570494
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5024748
• LogD (pH = 7.4): 2.1569283
• Log P: 3.6253998
• 摩尔折射率: 132.6414 cm^3
• 极化性: 50.165623 Å^3
• 极化表面积: 61.88 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: 3.71
• LOG S: -7.01
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6