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

• ChemBase编号: 467322
• 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(cc2)CC)CC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(cc1OC1CCN(CC1)Cc1ccc(o1)CC)OC
• InChI: InChI=1S/C23H32N2O5/c1-4-17-5-6-20(29-17)16-25-12-9-18(10-13-25)30-22-15-19(28-3)7-8-21(22)23(26)24-11-14-27-2/h5-8,15,18H,4,9-14,16H2,1-3H3,(H,24,26)
• InChIKey: AXTTZUBCGSGNBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl}oxy)-4-methoxy-N-(2-methoxyethyl)benzamide
• IUPAC传统名: 2-({1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl}oxy)-4-methoxy-N-(2-methoxyethyl)benzamide
• 别名: 2-({1-[(5-ethyl-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): -0.15672067
• LogD (pH = 7.4): 1.5942312
• Log P: 2.2188537
• 摩尔折射率: 116.1313 cm^3
• 极化性: 44.49791 Å^3
• 极化表面积: 73.17 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.36
• 极化表面积: 73.17 Å^2
• 可自由旋转的化学键: 7