4-methoxy-N-(2-methoxyethyl)-2-[(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl)oxy]benzamide

• ChemBase编号: 444327
• 分子式: C23H32N2O6
• 平均质量: 432.50998
• 单一同位素质量: 432.22603675
• SMILES: c1(c(cc(cc1)OC)OC1CCN(Cc2oc(cc2)COC)CC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(cc1OC1CCN(CC1)Cc1ccc(o1)COC)OC
• InChI: InChI=1S/C23H32N2O6/c1-27-13-10-24-23(26)21-7-6-18(29-3)14-22(21)31-17-8-11-25(12-9-17)15-19-4-5-20(30-19)16-28-2/h4-7,14,17H,8-13,15-16H2,1-3H3,(H,24,26)
• InChIKey: CLZCVANUXJNRDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-(2-methoxyethyl)-2-[(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl)oxy]benzamide
• IUPAC传统名: 4-methoxy-N-(2-methoxyethyl)-2-[(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl)oxy]benzamide
• 别名: 4-methoxy-N-(2-methoxyethyl)-2-[(1-{[5-(methoxymethyl)-2-furyl]methyl}-4-piperidinyl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 14.198495
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.86108583
• LogD (pH = 7.4): 0.8357786
• Log P: 1.292548
• 摩尔折射率: 117.9022 cm^3
• 极化性: 45.282307 Å^3
• 极化表面积: 82.4 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.63
• 极化表面积: 82.4 Å^2
• 可自由旋转的化学键: 8