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

• ChemBase编号: 821205
• 分子式: C22H32N4O5
• 平均质量: 432.51328
• 单一同位素质量: 432.23727014
• SMILES: c1(nonc1C)CN(Cc1ccc(OCC(CN2CCC(C(=O)OC)CC2)O)cc1)C
• Canonical SMILES: COC(=O)C1CCN(CC1)CC(COc1ccc(cc1)CN(Cc1nonc1C)C)O
• InChI: InChI=1S/C22H32N4O5/c1-16-21(24-31-23-16)14-25(2)12-17-4-6-20(7-5-17)30-15-19(27)13-26-10-8-18(9-11-26)22(28)29-3/h4-7,18-19,27H,8-15H2,1-3H3
• InChIKey: RAFUUWCFCHZFPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079075
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.5258853
• LogD (pH = 7.4): 0.22130474
• Log P: 0.89044607
• 摩尔折射率: 117.249 cm^3
• 极化性: 45.1585 Å^3
• 极化表面积: 101.16 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: 9
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.05
• 极化表面积: 101.16 Å^2
• 可自由旋转的化学键: 10