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

• ChemBase编号: 668879
• 分子式: C19H24FNO3
• 平均质量: 333.3971632
• 单一同位素质量: 333.17402185
• SMILES: C1(CN(C(=O)C2CC2)CCC1)(C(=O)OCC)Cc1ccc(F)cc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)C1CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H24FNO3/c1-2-24-18(23)19(12-14-4-8-16(20)9-5-14)10-3-11-21(13-19)17(22)15-6-7-15/h4-5,8-9,15H,2-3,6-7,10-13H2,1H3
• InChIKey: SSKCCJISWNVJOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-cyclopropanecarbonyl-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-cyclopropanecarbonyl-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-(cyclopropylcarbonyl)-3-(4-fluorobenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2056687
• LogD (pH = 7.4): 3.205669
• Log P: 3.205669
• 摩尔折射率: 88.8175 cm^3
• 极化性: 34.46887 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.11
• LOG S: -2.95
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 4