methyl N-{2-[2-(4-fluorophenyl)piperidin-1-yl]-2-oxoethyl}carbamate

• ChemBase编号: 352684
• 分子式: C15H19FN2O3
• 平均质量: 294.3213632
• 单一同位素质量: 294.1379707
• SMILES: N1(C(=O)CNC(=O)OC)C(c2ccc(cc2)F)CCCC1
• Canonical SMILES: COC(=O)NCC(=O)N1CCCCC1c1ccc(cc1)F
• InChI: InChI=1S/C15H19FN2O3/c1-21-15(20)17-10-14(19)18-9-3-2-4-13(18)11-5-7-12(16)8-6-11/h5-8,13H,2-4,9-10H2,1H3,(H,17,20)
• InChIKey: UFBBEWOPRFIKIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-{2-[2-(4-fluorophenyl)piperidin-1-yl]-2-oxoethyl}carbamate
• IUPAC传统名: methyl N-{2-[2-(4-fluorophenyl)piperidin-1-yl]-2-oxoethyl}carbamate
• 别名: methyl {2-[2-(4-fluorophenyl)-1-piperidinyl]-2-oxoethyl}carbamate (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.925985
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.70838
• LogD (pH = 7.4): 1.7083788
• Log P: 1.70838
• 摩尔折射率: 75.3276 cm^3
• 极化性: 29.011782 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.23
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4