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

• ChemBase编号: 846299
• 分子式: C20H28N4O4
• 平均质量: 388.46072
• 单一同位素质量: 388.2110554
• SMILES: c1(c(cc(cc1)OC)OC1CCN(Cc2ncc[nH]2)CC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(cc1OC1CCN(CC1)Cc1ncc[nH]1)OC
• InChI: InChI=1S/C20H28N4O4/c1-26-12-9-23-20(25)17-4-3-16(27-2)13-18(17)28-15-5-10-24(11-6-15)14-19-21-7-8-22-19/h3-4,7-8,13,15H,5-6,9-12,14H2,1-2H3,(H,21,22)(H,23,25)
• InChIKey: WPYNNZTWZSZRDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.607213
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6995184
• LogD (pH = 7.4): 0.31174383
• Log P: 0.39121982
• 摩尔折射率: 106.3485 cm^3
• 极化性: 40.852432 Å^3
• 极化表面积: 88.71 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: 2
• Log P: 0.76
• LOG S: -2.94
• 极化表面积: 88.71 Å^2
• 可自由旋转的化学键: 7