ethyl 3-benzyl-1-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}piperidine-3-carboxylate

• ChemBase编号: 600296
• 分子式: C25H33NO4
• 平均质量: 411.53382
• 单一同位素质量: 411.24095854
• SMILES: C1(C(=O)OCC)(CN(Cc2cc(c(cc2)OCC)CO)CCC1)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1ccc(c(c1)CO)OCC)Cc1ccccc1
• InChI: InChI=1S/C25H33NO4/c1-3-29-23-12-11-21(15-22(23)18-27)17-26-14-8-13-25(19-26,24(28)30-4-2)16-20-9-6-5-7-10-20/h5-7,9-12,15,27H,3-4,8,13-14,16-19H2,1-2H3
• InChIKey: QMAUMZAPPZLPJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-benzyl-1-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-benzyl-1-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}piperidine-3-carboxylate
• 别名: ethyl 3-benzyl-1-[4-ethoxy-3-(hydroxymethyl)benzyl]-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.673585
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.149021
• LogD (pH = 7.4): 2.8368506
• Log P: 4.2125363
• 摩尔折射率: 119.571 cm^3
• 极化性: 46.713806 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.84
• LOG S: -3.84
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6