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

• ChemBase编号: 385787
• 分子式: C19H25FN2O4
• 平均质量: 364.4112032
• 单一同位素质量: 364.17983551
• SMILES: N1(C(=O)CCC(C(=O)N(CC(=O)OCC)C)C1)CCc1cc(F)ccc1
• Canonical SMILES: CCOC(=O)CN(C(=O)C1CCC(=O)N(C1)CCc1cccc(c1)F)C
• InChI: InChI=1S/C19H25FN2O4/c1-3-26-18(24)13-21(2)19(25)15-7-8-17(23)22(12-15)10-9-14-5-4-6-16(20)11-14/h4-6,11,15H,3,7-10,12-13H2,1-2H3
• InChIKey: BSBIXFFBFJUCQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2442183
• LogD (pH = 7.4): 1.2442185
• Log P: 1.2442185
• 摩尔折射率: 94.6434 cm^3
• 极化性: 36.4553 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.39
• LOG S: -2.65
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6