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

• ChemBase编号: 658650
• 分子式: C22H34N2O5
• 平均质量: 406.51576
• 单一同位素质量: 406.2467722
• SMILES: C1(COC1)(CNCc1ccc(OCC(CN2CCC(C(=O)OC)CC2)O)cc1)C
• Canonical SMILES: COC(=O)C1CCN(CC1)CC(COc1ccc(cc1)CNCC1(C)COC1)O
• InChI: InChI=1S/C22H34N2O5/c1-22(15-28-16-22)14-23-11-17-3-5-20(6-4-17)29-13-19(25)12-24-9-7-18(8-10-24)21(26)27-2/h3-6,18-19,23,25H,7-16H2,1-2H3
• InChIKey: IEWQTKPQBQXFDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079088
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.34135
• LogD (pH = 7.4): -1.5365868
• Log P: 1.2037029
• 摩尔折射率: 111.0834 cm^3
• 极化性: 44.147305 Å^3
• 极化表面积: 80.26 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: 6
• 质子供体: 2
• Log P: 0.45
• LOG S: -2.49
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 10