methyl 1-[2-hydroxy-3-(4-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}phenoxy)propyl]piperidine-4-carboxylate

• ChemBase编号: 653045
• 分子式: C22H31N3O5
• 平均质量: 417.49864
• 单一同位素质量: 417.22637111
• SMILES: c1(oncc1)CN(Cc1ccc(OCC(CN2CCC(C(=O)OC)CC2)O)cc1)C
• Canonical SMILES: COC(=O)C1CCN(CC1)CC(COc1ccc(cc1)CN(Cc1ccno1)C)O
• InChI: InChI=1S/C22H31N3O5/c1-24(15-21-7-10-23-30-21)13-17-3-5-20(6-4-17)29-16-19(26)14-25-11-8-18(9-12-25)22(27)28-2/h3-7,10,18-19,26H,8-9,11-16H2,1-2H3
• InChIKey: AOYRRTUCNNKFAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[2-hydroxy-3-(4-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}phenoxy)propyl]piperidine-4-carboxylate
• IUPAC传统名: methyl 1-[2-hydroxy-3-(4-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}phenoxy)propyl]piperidine-4-carboxylate
• 别名: methyl 1-[2-hydroxy-3-(4-{[(5-isoxazolylmethyl)(methyl)amino]methyl}phenoxy)propyl]-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.079075
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.9069169
• LogD (pH = 7.4): 0.44453186
• Log P: 1.3733052
• 摩尔折射率: 114.1286 cm^3
• 极化性: 44.24622 Å^3
• 极化表面积: 88.27 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.85
• LOG S: -1.93
• 极化表面积: 88.27 Å^2
• 可自由旋转的化学键: 10