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

• ChemBase编号: 544249
• 分子式: C22H34N2O5
• 平均质量: 406.51576
• 单一同位素质量: 406.2467722
• SMILES: C(=O)(C1CCN(CC(COc2cc(CNC3CCOCC3)ccc2)O)CC1)OC
• Canonical SMILES: COC(=O)C1CCN(CC1)CC(COc1cccc(c1)CNC1CCOCC1)O
• InChI: InChI=1S/C22H34N2O5/c1-27-22(26)18-5-9-24(10-6-18)15-20(25)16-29-21-4-2-3-17(13-21)14-23-19-7-11-28-12-8-19/h2-4,13,18-20,23,25H,5-12,14-16H2,1H3
• InChIKey: CPXJKKWQLQICEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[2-hydroxy-3-(3-{[(oxan-4-yl)amino]methyl}phenoxy)propyl]piperidine-4-carboxylate
• IUPAC传统名: methyl 1-(2-hydroxy-3-{3-[(oxan-4-ylamino)methyl]phenoxy}propyl)piperidine-4-carboxylate
• 别名: methyl 1-(2-hydroxy-3-{3-[(tetrahydro-2H-pyran-4-ylamino)methyl]phenoxy}propyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.079091
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.6098323
• LogD (pH = 7.4): -1.8891374
• Log P: 0.94242376
• 摩尔折射率: 111.3773 cm^3
• 极化性: 44.147335 Å^3
• 极化表面积: 80.26 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: 7
• 质子供体: 2
• Log P: 0.27
• LOG S: -2.44
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 9