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

• ChemBase编号: 823189
• 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)OC)C)C1)CCc1cc(F)ccc1
• Canonical SMILES: COC(=O)CN(C(=O)C1CCC(=O)N(C1)CCc1cccc(c1)F)C
• InChI: InChI=1S/C18H23FN2O4/c1-20(12-17(23)25-2)18(24)14-6-7-16(22)21(11-14)9-8-13-4-3-5-15(19)10-13/h3-5,10,14H,6-9,11-12H2,1-2H3
• InChIKey: YVBVFDUQCVJFJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(1-{1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidin-3-yl}-N-methylformamido)acetate
• IUPAC传统名: methyl 2-(1-{1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidin-3-yl}-N-methylformamido)acetate
• 别名: methyl 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): 0.8874104
• LogD (pH = 7.4): 0.8874105
• Log P: 0.8874105
• 摩尔折射率: 89.8948 cm^3
• 极化性: 34.626694 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: 1.86
• LOG S: -2.0
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6