1-(2-methoxyethyl)-6-oxo-N-[(4-phenyloxan-4-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 849411
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: N1(C(=O)CCC(C(=O)NCC2(c3ccccc3)CCOCC2)C1)CCOC
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C21H30N2O4/c1-26-14-11-23-15-17(7-8-19(23)24)20(25)22-16-21(9-12-27-13-10-21)18-5-3-2-4-6-18/h2-6,17H,7-16H2,1H3,(H,22,25)
• InChIKey: XJFXCPNOAUBCOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-6-oxo-N-[(4-phenyloxan-4-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(2-methoxyethyl)-6-oxo-N-[(4-phenyloxan-4-yl)methyl]piperidine-3-carboxamide
• 别名: 1-(2-methoxyethyl)-6-oxo-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.729761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.77063674
• LogD (pH = 7.4): 0.77063704
• Log P: 0.77063704
• 摩尔折射率: 103.3905 cm^3
• 极化性: 40.30574 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.15
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6