methyl 2-({1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidin-3-yl}formamido)acetate

• ChemBase编号: 464140
• 分子式: C17H21FN2O4
• 平均质量: 336.3580432
• 单一同位素质量: 336.14853538
• SMILES: N1(C(=O)CCC(C(=O)NCC(=O)OC)C1)CCc1cc(F)ccc1
• Canonical SMILES: COC(=O)CNC(=O)C1CCC(=O)N(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C17H21FN2O4/c1-24-16(22)10-19-17(23)13-5-6-15(21)20(11-13)8-7-12-3-2-4-14(18)9-12/h2-4,9,13H,5-8,10-11H2,1H3,(H,19,23)
• InChIKey: KBFZZRBQURCIRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidin-3-yl}formamido)acetate
• IUPAC传统名: methyl 2-({1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidin-3-yl}formamido)acetate
• 别名: methyl N-({1-[2-(3-fluorophenyl)ethyl]-6-oxo-3-piperidinyl}carbonyl)glycinate

理论计算性质

JChem

• Acid pKa: 11.8721075
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.66373426
• LogD (pH = 7.4): 0.6637215
• Log P: 0.6637345
• 摩尔折射率: 84.9981 cm^3
• 极化性: 32.79975 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.92
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6