1-[(3-methoxyphenyl)methyl]-N-(3-methoxypropyl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 456874
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCCOC)Cc1cc(OC)ccc1
• Canonical SMILES: COCCCNC(=O)C1CCC(=O)N(C1)Cc1cccc(c1)OC
• InChI: InChI=1S/C18H26N2O4/c1-23-10-4-9-19-18(22)15-7-8-17(21)20(13-15)12-14-5-3-6-16(11-14)24-2/h3,5-6,11,15H,4,7-10,12-13H2,1-2H3,(H,19,22)
• InChIKey: QSAJZXRNNNLKGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-N-(3-methoxypropyl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[(3-methoxyphenyl)methyl]-N-(3-methoxypropyl)-6-oxopiperidine-3-carboxamide
• 别名: 1-(3-methoxybenzyl)-N-(3-methoxypropyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.447333
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.46380678
• LogD (pH = 7.4): 0.46380693
• Log P: 0.46380693
• 摩尔折射率: 91.5451 cm^3
• 极化性: 35.498512 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.08
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6