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

• ChemBase编号: 717287
• 分子式: C21H33N3O4
• 平均质量: 391.50442
• 单一同位素质量: 391.24710655
• SMILES: c1(c(cc(cc1)OC)OC1CCN(CC1)C1CCNCC1)C(=O)NCCOC
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)C1CCNCC1)C(=O)NCCOC
• InChI: InChI=1S/C21H33N3O4/c1-26-14-11-23-21(25)19-4-3-18(27-2)15-20(19)28-17-7-12-24(13-8-17)16-5-9-22-10-6-16/h3-4,15-17,22H,5-14H2,1-2H3,(H,23,25)
• InChIKey: TZHNLBOYDLPIIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-(2-methoxyethyl)-2-{[1-(piperidin-4-yl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: 4-methoxy-N-(2-methoxyethyl)-2-{[1-(piperidin-4-yl)piperidin-4-yl]oxy}benzamide
• 别名: 2-(1,4'-bipiperidin-4-yloxy)-4-methoxy-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.19855
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.9625673
• LogD (pH = 7.4): -2.7881918
• Log P: 0.35580847
• 摩尔折射率: 109.6105 cm^3
• 极化性: 42.591125 Å^3
• 极化表面积: 72.06 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: 6
• 质子供体: 2
• Log P: 1.31
• LOG S: -3.17
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 8