ethyl 4-(cyclopropylmethyl)-1-[2-(2,3,6-trifluorophenyl)acetyl]piperidine-4-carboxylate

• ChemBase编号: 492031
• 分子式: C20H24F3NO3
• 平均质量: 383.4046696
• 单一同位素质量: 383.17082829
• SMILES: c1(CC(=O)N2CCC(C(=O)OCC)(CC3CC3)CC2)c(c(ccc1F)F)F
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)Cc1c(F)ccc(c1F)F)CC1CC1
• InChI: InChI=1S/C20H24F3NO3/c1-2-27-19(26)20(12-13-3-4-13)7-9-24(10-8-20)17(25)11-14-15(21)5-6-16(22)18(14)23/h5-6,13H,2-4,7-12H2,1H3
• InChIKey: SKNIMWIWXIGMOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(cyclopropylmethyl)-1-[2-(2,3,6-trifluorophenyl)acetyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(cyclopropylmethyl)-1-[2-(2,3,6-trifluorophenyl)acetyl]piperidine-4-carboxylate
• 别名: ethyl 4-(cyclopropylmethyl)-1-[(2,3,6-trifluorophenyl)acetyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.523767
• LogD (pH = 7.4): 3.523767
• Log P: 3.523767
• 摩尔折射率: 93.9794 cm^3
• 极化性: 35.7955 Å^3
• 极化表面积: 46.61 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: 3
• 质子供体: 0
• Log P: 4.96
• LOG S: -4.92
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 5