methyl 1-[2-hydroxy-3-(4-{[(2-phenylethyl)amino]methyl}phenoxy)propyl]piperidine-4-carboxylate

• ChemBase编号: 510511
• 分子式: C25H34N2O4
• 平均质量: 426.54846
• 单一同位素质量: 426.25185758
• SMILES: C(=O)(C1CCN(CC(COc2ccc(cc2)CNCCc2ccccc2)O)CC1)OC
• Canonical SMILES: COC(=O)C1CCN(CC1)CC(COc1ccc(cc1)CNCCc1ccccc1)O
• InChI: InChI=1S/C25H34N2O4/c1-30-25(29)22-12-15-27(16-13-22)18-23(28)19-31-24-9-7-21(8-10-24)17-26-14-11-20-5-3-2-4-6-20/h2-10,22-23,26,28H,11-19H2,1H3
• InChIKey: NJFYINIUYJUJSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079097
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5750246
• LogD (pH = 7.4): 0.048692133
• Log P: 2.994372
• 摩尔折射率: 122.2694 cm^3
• 极化性: 48.169132 Å^3
• 极化表面积: 71.03 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: 5
• 质子供体: 2
• Log P: 2.9
• LOG S: -4.0
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 11