ethyl 3-[(2,4-difluorophenyl)methyl]-1-[3-(4-methoxyphenyl)propanoyl]piperidine-3-carboxylate

• ChemBase编号: 469133
• 分子式: C25H29F2NO4
• 平均质量: 445.4988664
• 单一同位素质量: 445.20646485
• SMILES: C1(CN(C(=O)CCc2ccc(cc2)OC)CCC1)(C(=O)OCC)Cc1c(cc(cc1)F)F
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCc1ccc(cc1)OC)Cc1ccc(cc1F)F
• InChI: InChI=1S/C25H29F2NO4/c1-3-32-24(30)25(16-19-8-9-20(26)15-22(19)27)13-4-14-28(17-25)23(29)12-7-18-5-10-21(31-2)11-6-18/h5-6,8-11,15H,3-4,7,12-14,16-17H2,1-2H3
• InChIKey: NJRZEETVNXDBIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-[3-(4-methoxyphenyl)propanoyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-[3-(4-methoxyphenyl)propanoyl]piperidine-3-carboxylate
• 别名: ethyl 3-(2,4-difluorobenzyl)-1-[3-(4-methoxyphenyl)propanoyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.6898117
• LogD (pH = 7.4): 4.689812
• Log P: 4.689812
• 摩尔折射率: 117.4208 cm^3
• 极化性: 45.148483 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.92
• LOG S: -5.09
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 6