ethyl 1-[(4-fluorophenyl)carbamoyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 319260
• 分子式: C23H27FN2O4
• 平均质量: 414.4698832
• 单一同位素质量: 414.19548557
• SMILES: C1(CN(C(=O)Nc2ccc(F)cc2)CCC1)(C(=O)OCC)Cc1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)Nc1ccc(cc1)F)Cc1cccc(c1)OC
• InChI: InChI=1S/C23H27FN2O4/c1-3-30-21(27)23(15-17-6-4-7-20(14-17)29-2)12-5-13-26(16-23)22(28)25-19-10-8-18(24)9-11-19/h4,6-11,14H,3,5,12-13,15-16H2,1-2H3,(H,25,28)
• InChIKey: UKFUCMZMSAYBHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(4-fluorophenyl)carbamoyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[(4-fluorophenyl)carbamoyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-{[(4-fluorophenyl)amino]carbonyl}-3-(3-methoxybenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.710489
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1759005
• LogD (pH = 7.4): 4.1759005
• Log P: 4.1759005
• 摩尔折射率: 113.0133 cm^3
• 极化性: 42.907776 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 4.66
• LOG S: -5.93
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4