4-methoxy-N-(2-methoxyethyl)-2-{[1-(oxolan-3-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 727002
• 分子式: C21H32N2O5
• 平均质量: 392.48918
• 单一同位素质量: 392.23112213
• SMILES: c1(c(cc(cc1)OC)OC1CCN(CC2COCC2)CC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(cc1OC1CCN(CC1)CC1COCC1)OC
• InChI: InChI=1S/C21H32N2O5/c1-25-12-8-22-21(24)19-4-3-18(26-2)13-20(19)28-17-5-9-23(10-6-17)14-16-7-11-27-15-16/h3-4,13,16-17H,5-12,14-15H2,1-2H3,(H,22,24)
• InChIKey: WPTSATPNZTUDBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-(2-methoxyethyl)-2-{[1-(oxolan-3-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: 4-methoxy-N-(2-methoxyethyl)-2-{[1-(oxolan-3-ylmethyl)piperidin-4-yl]oxy}benzamide
• 别名: 4-methoxy-N-(2-methoxyethyl)-2-{[1-(tetrahydro-3-furanylmethyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.1985
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5882993
• LogD (pH = 7.4): -1.1483959
• Log P: 0.7308252
• 摩尔折射率: 108.0478 cm^3
• 极化性: 41.772167 Å^3
• 极化表面积: 69.26 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: 6
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.78
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 7