methyl 1-{2-hydroxy-3-[4-(piperidin-1-ylmethyl)phenoxy]propyl}piperidine-4-carboxylate

• ChemBase编号: 530796
• 分子式: C22H34N2O4
• 平均质量: 390.51636
• 单一同位素质量: 390.25185758
• SMILES: C(=O)(C1CCN(CC(COc2ccc(CN3CCCCC3)cc2)O)CC1)OC
• Canonical SMILES: COC(=O)C1CCN(CC1)CC(COc1ccc(cc1)CN1CCCCC1)O
• InChI: InChI=1S/C22H34N2O4/c1-27-22(26)19-9-13-24(14-10-19)16-20(25)17-28-21-7-5-18(6-8-21)15-23-11-3-2-4-12-23/h5-8,19-20,25H,2-4,9-17H2,1H3
• InChIKey: FQXAIVQCHNDWPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{2-hydroxy-3-[4-(piperidin-1-ylmethyl)phenoxy]propyl}piperidine-4-carboxylate
• IUPAC传统名: methyl 1-{2-hydroxy-3-[4-(piperidin-1-ylmethyl)phenoxy]propyl}piperidine-4-carboxylate
• 别名: methyl 1-{2-hydroxy-3-[4-(piperidin-1-ylmethyl)phenoxy]propyl}piperidine-4-carboxylate

理论计算性质

JChem

• Acid pKa: 14.079078
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.306259
• LogD (pH = 7.4): 0.07381607
• Log P: 2.2146518
• 摩尔折射率: 110.3385 cm^3
• 极化性: 43.4459 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.9
• LOG S: -3.52
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 9