ethyl 2-(1-{1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidin-3-yl}-N-methylformamido)acetate

• ChemBase编号: 328044
• 分子式: C20H28N2O5
• 平均质量: 376.44672
• 单一同位素质量: 376.19982201
• SMILES: N1(C(=O)CCC(C(=O)N(CC(=O)OCC)C)C1)CCc1ccc(cc1)OC
• Canonical SMILES: CCOC(=O)CN(C(=O)C1CCC(=O)N(C1)CCc1ccc(cc1)OC)C
• InChI: InChI=1S/C20H28N2O5/c1-4-27-19(24)14-21(2)20(25)16-7-10-18(23)22(13-16)12-11-15-5-8-17(26-3)9-6-15/h5-6,8-9,16H,4,7,10-14H2,1-3H3
• InChIKey: RFQMYKLNNNQMAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(1-{1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidin-3-yl}-N-methylformamido)acetate
• IUPAC传统名: ethyl 2-(1-{1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidin-3-yl}-N-methylformamido)acetate
• 别名: ethyl N-({1-[2-(4-methoxyphenyl)ethyl]-6-oxo-3-piperidinyl}carbonyl)-N-methylglycinate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.94384515
• LogD (pH = 7.4): 0.9438453
• Log P: 0.9438453
• 摩尔折射率: 100.8902 cm^3
• 极化性: 39.27461 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.16
• LOG S: -2.04
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6