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

• ChemBase编号: 439964
• 分子式: C20H26FNO3
• 平均质量: 347.4237432
• 单一同位素质量: 347.18967192
• SMILES: N1(C(=O)C2CCC2)CCC(C(=O)OCC)(Cc2cc(F)ccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)C1CCC1)Cc1cccc(c1)F
• InChI: InChI=1S/C20H26FNO3/c1-2-25-19(24)20(14-15-5-3-8-17(21)13-15)9-11-22(12-10-20)18(23)16-6-4-7-16/h3,5,8,13,16H,2,4,6-7,9-12,14H2,1H3
• InChIKey: FFJGCGLXHFYCGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4943297
• LogD (pH = 7.4): 3.4943302
• Log P: 3.4943302
• 摩尔折射率: 93.5725 cm^3
• 极化性: 36.303383 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: 2.51
• LOG S: -3.45
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 4