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

• ChemBase编号: 561292
• 分子式: C26H32N2O4
• 平均质量: 436.54328
• 单一同位素质量: 436.23620751
• SMILES: N1(C(=O)CCC(C(=O)NCC2(c3ccccc3)CCOCC2)C1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(CCC1=O)C(=O)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C26H32N2O4/c1-31-23-9-5-6-20(16-23)17-28-18-21(10-11-24(28)29)25(30)27-19-26(12-14-32-15-13-26)22-7-3-2-4-8-22/h2-9,16,21H,10-15,17-19H2,1H3,(H,27,30)
• InChIKey: UJAGMCWKFGXTNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.5044565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3844142
• LogD (pH = 7.4): 2.3844144
• Log P: 2.3844144
• 摩尔折射率: 123.4228 cm^3
• 极化性: 48.02751 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: 2.24
• LOG S: -3.68
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6