2-methoxy-5-methyl-N-{[1-(oxan-4-yl)piperidin-4-yl]methyl}benzamide

• ChemBase编号: 572073
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: c1(C(=O)NCC2CCN(C3CCOCC3)CC2)c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1C(=O)NCC1CCN(CC1)C1CCOCC1)C
• InChI: InChI=1S/C20H30N2O3/c1-15-3-4-19(24-2)18(13-15)20(23)21-14-16-5-9-22(10-6-16)17-7-11-25-12-8-17/h3-4,13,16-17H,5-12,14H2,1-2H3,(H,21,23)
• InChIKey: YVBBQPOCMDPLPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-methyl-N-{[1-(oxan-4-yl)piperidin-4-yl]methyl}benzamide
• IUPAC传统名: 2-methoxy-5-methyl-N-{[1-(oxan-4-yl)piperidin-4-yl]methyl}benzamide
• 别名: 2-methoxy-5-methyl-N-{[1-(tetrahydro-2H-pyran-4-yl)piperidin-4-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.212804
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5940714
• LogD (pH = 7.4): -0.57854164
• Log P: 1.8519052
• 摩尔折射率: 100.2821 cm^3
• 极化性: 38.461674 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.85
• LOG S: -5.01
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5