2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[2-(4-hydroxyphenyl)ethyl]-5-methoxybenzamide

• ChemBase编号: 394126
• 分子式: C26H34N2O4
• 平均质量: 438.55916
• 单一同位素质量: 438.25185758
• SMILES: c1(c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC)C(=O)NCCc1ccc(cc1)O
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCCc1ccc(cc1)O)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C26H34N2O4/c1-31-23-10-11-25(32-22-13-16-28(17-14-22)20-4-2-3-5-20)24(18-23)26(30)27-15-12-19-6-8-21(29)9-7-19/h6-11,18,20,22,29H,2-5,12-17H2,1H3,(H,27,30)
• InChIKey: HJECXHSKKWPUIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[2-(4-hydroxyphenyl)ethyl]-5-methoxybenzamide
• IUPAC传统名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[2-(4-hydroxyphenyl)ethyl]-5-methoxybenzamide
• 别名: 2-[(1-cyclopentyl-4-piperidinyl)oxy]-N-[2-(4-hydroxyphenyl)ethyl]-5-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 9.7860565
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.45394903
• LogD (pH = 7.4): 1.7808819
• Log P: 3.1276903
• 摩尔折射率: 126.1723 cm^3
• 极化性: 48.719166 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.72
• LOG S: -5.62
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 7