methyl N-{2-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-2-oxoethyl}carbamate

• ChemBase编号: 672470
• 分子式: C16H21FN2O4
• 平均质量: 324.3473432
• 单一同位素质量: 324.14853538
• SMILES: N1(C(=O)CNC(=O)OC)CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: COC(=O)NCC(=O)N1CCCC(C1)COc1ccc(cc1)F
• InChI: InChI=1S/C16H21FN2O4/c1-22-16(21)18-9-15(20)19-8-2-3-12(10-19)11-23-14-6-4-13(17)5-7-14/h4-7,12H,2-3,8-11H2,1H3,(H,18,21)
• InChIKey: SYPJODHDXNOAJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-{2-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-2-oxoethyl}carbamate
• IUPAC传统名: methyl N-{2-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-2-oxoethyl}carbamate
• 别名: methyl (2-{3-[(4-fluorophenoxy)methyl]-1-piperidinyl}-2-oxoethyl)carbamate (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.280864
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2281423
• LogD (pH = 7.4): 1.2281418
• Log P: 1.2281424
• 摩尔折射率: 81.6062 cm^3
• 极化性: 31.567099 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.44
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6