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

• ChemBase编号: 504547
• 分子式: C18H23FN2O4
• 平均质量: 350.3846232
• 单一同位素质量: 350.16418545
• SMILES: N1(C(=O)CCC(C(=O)N(CC(=O)OCC)C)C1)Cc1cc(F)ccc1
• Canonical SMILES: CCOC(=O)CN(C(=O)C1CCC(=O)N(C1)Cc1cccc(c1)F)C
• InChI: InChI=1S/C18H23FN2O4/c1-3-25-17(23)12-20(2)18(24)14-7-8-16(22)21(11-14)10-13-5-4-6-15(19)9-13/h4-6,9,14H,3,7-8,10-12H2,1-2H3
• InChIKey: VIMCGUFWMOQAOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(1-{1-[(3-fluorophenyl)methyl]-6-oxopiperidin-3-yl}-N-methylformamido)acetate
• IUPAC传统名: ethyl 2-(1-{1-[(3-fluorophenyl)methyl]-6-oxopiperidin-3-yl}-N-methylformamido)acetate
• 别名: ethyl N-{[1-(3-fluorobenzyl)-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): 0.95555717
• LogD (pH = 7.4): 0.9555573
• Log P: 0.9555573
• 摩尔折射率: 89.8884 cm^3
• 极化性: 34.62473 Å^3
• 极化表面积: 66.92 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: 0
• Log P: 2.01
• LOG S: -1.97
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5