ethyl 2-[({3-[2-hydroxy-3-(piperidin-1-yl)propoxy]-4-methoxyphenyl}methyl)(methyl)amino]acetate

• ChemBase编号: 649981
• 分子式: C21H34N2O5
• 平均质量: 394.50506
• 单一同位素质量: 394.2467722
• SMILES: c1(OCC(CN2CCCCC2)O)c(ccc(c1)CN(CC(=O)OCC)C)OC
• Canonical SMILES: CCOC(=O)CN(Cc1ccc(c(c1)OCC(CN1CCCCC1)O)OC)C
• InChI: InChI=1S/C21H34N2O5/c1-4-27-21(25)15-22(2)13-17-8-9-19(26-3)20(12-17)28-16-18(24)14-23-10-6-5-7-11-23/h8-9,12,18,24H,4-7,10-11,13-16H2,1-3H3
• InChIKey: ZKOJJWKNDWUOPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[({3-[2-hydroxy-3-(piperidin-1-yl)propoxy]-4-methoxyphenyl}methyl)(methyl)amino]acetate
• IUPAC传统名: ethyl 2-[({3-[2-hydroxy-3-(piperidin-1-yl)propoxy]-4-methoxyphenyl}methyl)(methyl)amino]acetate
• 别名: ethyl N-{3-[2-hydroxy-3-(1-piperidinyl)propoxy]-4-methoxybenzyl}-N-methylglycinate

理论计算性质

JChem

• Acid pKa: 14.078933
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8625281
• LogD (pH = 7.4): 0.47373265
• Log P: 1.8186611
• 摩尔折射率: 109.253 cm^3
• 极化性: 43.017838 Å^3
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.7
• LOG S: -2.03
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 9