methyl 1-{2-hydroxy-3-[4-({[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]amino}methyl)phenoxy]propyl}piperidine-4-carboxylate

• ChemBase编号: 533870
• 分子式: C22H33N3O6
• 平均质量: 435.51392
• 单一同位素质量: 435.23693579
• SMILES: C1(=O)N(CCO1)CCNCc1ccc(OCC(CN2CCC(C(=O)OC)CC2)O)cc1
• Canonical SMILES: COC(=O)C1CCN(CC1)CC(COc1ccc(cc1)CNCCN1CCOC1=O)O
• InChI: InChI=1S/C22H33N3O6/c1-29-21(27)18-6-9-24(10-7-18)15-19(26)16-31-20-4-2-17(3-5-20)14-23-8-11-25-12-13-30-22(25)28/h2-5,18-19,23,26H,6-16H2,1H3
• InChIKey: VODSOOVXXQYFQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{2-hydroxy-3-[4-({[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]amino}methyl)phenoxy]propyl}piperidine-4-carboxylate
• IUPAC传统名: methyl 1-{2-hydroxy-3-[4-({[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]amino}methyl)phenoxy]propyl}piperidine-4-carboxylate
• 别名: methyl 1-{2-hydroxy-3-[4-({[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]amino}methyl)phenoxy]propyl}-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.079078
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.6981716
• LogD (pH = 7.4): -1.4348247
• Log P: 0.6745427
• 摩尔折射率: 114.8467 cm^3
• 极化性: 45.393566 Å^3
• 极化表面积: 100.57 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: 2
• Log P: 0.74
• LOG S: -2.22
• 极化表面积: 100.57 Å^2
• 可自由旋转的化学键: 11