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

• ChemBase编号: 516027
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: c1(c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1cc(OC)ccc1OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C20H30N2O4/c1-25-17-6-7-19(18(14-17)20(24)21-10-13-23)26-16-8-11-22(12-9-16)15-4-2-3-5-15/h6-7,14-16,23H,2-5,8-13H2,1H3,(H,21,24)
• InChIKey: IKYAFCTWNBNPOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.691376
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9493451
• LogD (pH = 7.4): -0.6290611
• Log P: 1.4236256
• 摩尔折射率: 101.1161 cm^3
• 极化性: 39.152214 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.74
• LOG S: -3.33
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 7