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

• ChemBase编号: 479745
• 分子式: C22H36N2O5
• 平均质量: 408.53164
• 单一同位素质量: 408.26242226
• SMILES: C(=O)(C1CCN(CC(COc2cc(CNCC(OC)(C)C)ccc2)O)CC1)OC
• Canonical SMILES: COC(=O)C1CCN(CC1)CC(COc1cccc(c1)CNCC(OC)(C)C)O
• InChI: InChI=1S/C22H36N2O5/c1-22(2,28-4)16-23-13-17-6-5-7-20(12-17)29-15-19(25)14-24-10-8-18(9-11-24)21(26)27-3/h5-7,12,18-19,23,25H,8-11,13-16H2,1-4H3
• InChIKey: XLMBKKUTZSPHOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079082
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.8568213
• LogD (pH = 7.4): -0.8348483
• Log P: 1.6314138
• 摩尔折射率: 113.0023 cm^3
• 极化性: 44.87186 Å^3
• 极化表面积: 80.26 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: 1.37
• LOG S: -2.9
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 10