methyl 4-[3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-4-oxobutanoate

• ChemBase编号: 787631
• 分子式: C19H27NO5
• 平均质量: 349.42138
• 单一同位素质量: 349.18892297
• SMILES: N1(C(=O)CCC(=O)OC)CC(CO)(CCOc2ccccc2)CCC1
• Canonical SMILES: COC(=O)CCC(=O)N1CCCC(C1)(CO)CCOc1ccccc1
• InChI: InChI=1S/C19H27NO5/c1-24-18(23)9-8-17(22)20-12-5-10-19(14-20,15-21)11-13-25-16-6-3-2-4-7-16/h2-4,6-7,21H,5,8-15H2,1H3
• InChIKey: TZXAQIZWVAWCNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-4-oxobutanoate
• IUPAC传统名: methyl 4-[3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-4-oxobutanoate
• 别名: methyl 4-[3-(hydroxymethyl)-3-(2-phenoxyethyl)-1-piperidinyl]-4-oxobutanoate

理论计算性质

JChem

• Acid pKa: 15.066465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0424308
• LogD (pH = 7.4): 1.0424309
• Log P: 1.0424309
• 摩尔折射率: 93.4977 cm^3
• 极化性: 36.835533 Å^3
• 极化表面积: 76.07 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: 1
• Log P: 1.2
• LOG S: -3.18
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 8