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

• ChemBase编号: 630961
• 分子式: C23H32N2O5
• 平均质量: 416.51058
• 单一同位素质量: 416.23112213
• SMILES: o1c(ccc1C)CNCc1ccc(OCC(CN2CCC(C(=O)OC)CC2)O)cc1
• Canonical SMILES: COC(=O)C1CCN(CC1)CC(COc1ccc(cc1)CNCc1ccc(o1)C)O
• InChI: InChI=1S/C23H32N2O5/c1-17-3-6-22(30-17)14-24-13-18-4-7-21(8-5-18)29-16-20(26)15-25-11-9-19(10-12-25)23(27)28-2/h3-8,19-20,24,26H,9-16H2,1-2H3
• InChIKey: ZZJFIKUVELJBCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079076
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6749153
• LogD (pH = 7.4): 0.7861728
• Log P: 1.9655187
• 摩尔折射率: 115.055 cm^3
• 极化性: 45.037525 Å^3
• 极化表面积: 84.17 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: 1.92
• LOG S: -3.53
• 极化表面积: 84.17 Å^2
• 可自由旋转的化学键: 10