methyl 2-[(3E)-3-ethylidene-1-methylpiperidin-4-yl]-3-hydroxy-2-[3-(methoxymethyl)-1H-indol-2-yl]propanoate

• ChemBase编号: 305997
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: c1ccc2c(c1)c(c([nH]2)C(C1CCN(C/C/1=C/C)C)(CO)C(=O)OC)COC
• Canonical SMILES: COCc1c2ccccc2[nH]c1C(C1CCN(C/C/1=C/C)C)(C(=O)OC)CO
• InChI: InChI=1S/C22H30N2O4/c1-5-15-12-24(2)11-10-18(15)22(14-25,21(26)28-4)20-17(13-27-3)16-8-6-7-9-19(16)23-20/h5-9,18,23,25H,10-14H2,1-4H3/b15-5-
• InChIKey: IHWZSNIPLBGERK-WCSRMQSCSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(3E)-3-ethylidene-1-methylpiperidin-4-yl]-3-hydroxy-2-[3-(methoxymethyl)-1H-indol-2-yl]propanoate
• IUPAC传统名: methyl 2-[(3E)-3-ethylidene-1-methylpiperidin-4-yl]-3-hydroxy-2-[3-(methoxymethyl)-1H-indol-2-yl]propanoate
• 别名: BBP02677

理论计算性质

• Acid pKa: 14.552953
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.72764
• LogD (pH = 7.4): 1.0464007
• Log P: 1.9262646
• 摩尔折射率: 111.0361 cm^3
• 极化性: 43.939674 Å^3
• 极化表面积: 74.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder