ethyl 3-({4-[(1-acetylpiperidin-4-yl)oxy]-3-methoxyphenyl}formamido)propanoate

• ChemBase编号: 416960
• 分子式: C20H28N2O6
• 平均质量: 392.44612
• 单一同位素质量: 392.19473663
• SMILES: N1(C(=O)C)CCC(Oc2c(cc(C(=O)NCCC(=O)OCC)cc2)OC)CC1
• Canonical SMILES: CCOC(=O)CCNC(=O)c1ccc(c(c1)OC)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C20H28N2O6/c1-4-27-19(24)7-10-21-20(25)15-5-6-17(18(13-15)26-3)28-16-8-11-22(12-9-16)14(2)23/h5-6,13,16H,4,7-12H2,1-3H3,(H,21,25)
• InChIKey: GAPKTHCWRBGIOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-({4-[(1-acetylpiperidin-4-yl)oxy]-3-methoxyphenyl}formamido)propanoate
• IUPAC传统名: ethyl 3-({4-[(1-acetylpiperidin-4-yl)oxy]-3-methoxyphenyl}formamido)propanoate
• 别名: ethyl N-{4-[(1-acetyl-4-piperidinyl)oxy]-3-methoxybenzoyl}-beta-alaninate

理论计算性质

JChem

• Acid pKa: 14.697757
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.20361789
• LogD (pH = 7.4): 0.20361814
• Log P: 0.20361817
• 摩尔折射率: 102.9835 cm^3
• 极化性: 39.775635 Å^3
• 极化表面积: 94.17 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: 6
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.71
• 极化表面积: 94.17 Å^2
• 可自由旋转的化学键: 6