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

• ChemBase编号: 389411
• 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)NCCC(=O)OC)C1)CCc1cc(F)ccc1
• Canonical SMILES: COC(=O)CCNC(=O)C1CCC(=O)N(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C18H23FN2O4/c1-25-17(23)7-9-20-18(24)14-5-6-16(22)21(12-14)10-8-13-3-2-4-15(19)11-13/h2-4,11,14H,5-10,12H2,1H3,(H,20,24)
• InChIKey: YALYBSWYSGPBEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.852487
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9007471
• LogD (pH = 7.4): 0.9007472
• Log P: 0.90074724
• 摩尔折射率: 89.6975 cm^3
• 极化性: 34.626694 Å^3
• 极化表面积: 75.71 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: 1
• Log P: 1.6
• LOG S: -3.11
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7