methyl 2-{N-methyl-1-[6-oxo-1-(2-phenylethyl)piperidin-3-yl]formamido}acetate

• ChemBase编号: 542479
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: N1(C(=O)CCC(C(=O)N(CC(=O)OC)C)C1)CCc1ccccc1
• Canonical SMILES: COC(=O)CN(C(=O)C1CCC(=O)N(C1)CCc1ccccc1)C
• InChI: InChI=1S/C18H24N2O4/c1-19(13-17(22)24-2)18(23)15-8-9-16(21)20(12-15)11-10-14-6-4-3-5-7-14/h3-7,15H,8-13H2,1-2H3
• InChIKey: ZPPFBOGUTOPMTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7447085
• LogD (pH = 7.4): 0.7447086
• Log P: 0.7447086
• 摩尔折射率: 89.6784 cm^3
• 极化性: 34.902893 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: 1.72
• LOG S: -1.62
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6