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

• ChemBase编号: 686848
• 分子式: C24H34N2O5
• 平均质量: 430.53716
• 单一同位素质量: 430.2467722
• SMILES: c1(oc(cc1)C)CN(Cc1cc(OCC(CN2CCC(C(=O)OC)CC2)O)ccc1)C
• Canonical SMILES: COC(=O)C1CCN(CC1)CC(COc1cccc(c1)CN(Cc1ccc(o1)C)C)O
• InChI: InChI=1S/C24H34N2O5/c1-18-7-8-23(31-18)16-25(2)14-19-5-4-6-22(13-19)30-17-21(27)15-26-11-9-20(10-12-26)24(28)29-3/h4-8,13,20-21,27H,9-12,14-17H2,1-3H3
• InChIKey: FDHVTAKBPGAKPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079075
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3659878
• LogD (pH = 7.4): 1.1254295
• Log P: 2.3485668
• 摩尔折射率: 120.3497 cm^3
• 极化性: 46.876583 Å^3
• 极化表面积: 75.38 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: 7
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.0
• 极化表面积: 75.38 Å^2
• 可自由旋转的化学键: 10