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

• ChemBase编号: 714147
• 分子式: C20H28N2O6
• 平均质量: 392.44612
• 单一同位素质量: 392.19473663
• SMILES: C(=O)(N(CC(=O)OCC)C)c1cc(c(OC2CCN(C(=O)C)CC2)cc1)OC
• Canonical SMILES: CCOC(=O)CN(C(=O)c1ccc(c(c1)OC)OC1CCN(CC1)C(=O)C)C
• InChI: InChI=1S/C20H28N2O6/c1-5-27-19(24)13-21(3)20(25)15-6-7-17(18(12-15)26-4)28-16-8-10-22(11-9-16)14(2)23/h6-7,12,16H,5,8-11,13H2,1-4H3
• InChIKey: RIDZYPKSDPLPDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(1-{4-[(1-acetylpiperidin-4-yl)oxy]-3-methoxyphenyl}-N-methylformamido)acetate
• IUPAC传统名: ethyl 2-(1-{4-[(1-acetylpiperidin-4-yl)oxy]-3-methoxyphenyl}-N-methylformamido)acetate
• 别名: ethyl N-{4-[(1-acetyl-4-piperidinyl)oxy]-3-methoxybenzoyl}-N-methylglycinate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.19028138
• LogD (pH = 7.4): 0.1902815
• Log P: 0.1902815
• 摩尔折射率: 103.1808 cm^3
• 极化性: 39.775368 Å^3
• 极化表面积: 85.38 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: 6
• 质子供体: 0
• Log P: 0.02
• LOG S: -2.21
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 5