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

• ChemBase编号: 353253
• 分子式: C21H32N2O5
• 平均质量: 392.48918
• 单一同位素质量: 392.23112213
• SMILES: C(=O)(C1CCN(CC(COc2ccc(CN3CCOCC3)cc2)O)CC1)OC
• Canonical SMILES: COC(=O)C1CCN(CC1)CC(COc1ccc(cc1)CN1CCOCC1)O
• InChI: InChI=1S/C21H32N2O5/c1-26-21(25)18-6-8-22(9-7-18)15-19(24)16-28-20-4-2-17(3-5-20)14-23-10-12-27-13-11-23/h2-5,18-19,24H,6-16H2,1H3
• InChIKey: SEERTBXGMVBKJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079075
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4449606
• LogD (pH = 7.4): 0.45021296
• Log P: 1.1457851
• 摩尔折射率: 107.271 cm^3
• 极化性: 42.30902 Å^3
• 极化表面积: 71.47 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: 7
• 质子供体: 1
• Log P: 1.01
• LOG S: -1.47
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 8