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

• ChemBase编号: 690858
• 分子式: C25H34N2O5
• 平均质量: 442.54786
• 单一同位素质量: 442.2467722
• SMILES: c1(c(cc(cc1)OC)OC1CCN(C(Cc2ccc(cc2)O)C)CC1)C(=O)NCCOC
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)C(Cc1ccc(cc1)O)C)C(=O)NCCOC
• InChI: InChI=1S/C25H34N2O5/c1-18(16-19-4-6-20(28)7-5-19)27-13-10-21(11-14-27)32-24-17-22(31-3)8-9-23(24)25(29)26-12-15-30-2/h4-9,17-18,21,28H,10-16H2,1-3H3,(H,26,29)
• InChIKey: MOGSMPBLUQFXOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.264767
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.28915936
• LogD (pH = 7.4): 1.3611389
• Log P: 2.6071858
• 摩尔折射率: 125.2214 cm^3
• 极化性: 48.22661 Å^3
• 极化表面积: 80.26 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: 2
• Log P: 2.71
• LOG S: -3.76
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 8