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

• ChemBase编号: 781772
• 分子式: C23H32N2O5
• 平均质量: 416.51058
• 单一同位素质量: 416.23112213
• SMILES: c1(c(cc(cc1)OC)OC1CCN(Cc2oc(c(c2)C)C)CC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(cc1OC1CCN(CC1)Cc1oc(c(c1)C)C)OC
• InChI: InChI=1S/C23H32N2O5/c1-16-13-20(29-17(16)2)15-25-10-7-18(8-11-25)30-22-14-19(28-4)5-6-21(22)23(26)24-9-12-27-3/h5-6,13-14,18H,7-12,15H2,1-4H3,(H,24,26)
• InChIKey: XHWDDCFCZKRVTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.198495
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.29329145
• LogD (pH = 7.4): 1.4745685
• Log P: 2.2097528
• 摩尔折射率: 116.6485 cm^3
• 极化性: 44.421535 Å^3
• 极化表面积: 73.17 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: 3.05
• LOG S: -4.5
• 极化表面积: 73.17 Å^2
• 可自由旋转的化学键: 7