3-[(1-{[2-(2-hydroxyethoxy)phenyl]methyl}piperidin-4-yl)oxy]-N-(2-methoxyethyl)benzamide

• ChemBase编号: 736058
• 分子式: C24H32N2O5
• 平均质量: 428.52128
• 单一同位素质量: 428.23112213
• SMILES: C(=O)(c1cc(OC2CCN(Cc3c(OCCO)cccc3)CC2)ccc1)NCCOC
• Canonical SMILES: COCCNC(=O)c1cccc(c1)OC1CCN(CC1)Cc1ccccc1OCCO
• InChI: InChI=1S/C24H32N2O5/c1-29-15-11-25-24(28)19-6-4-7-22(17-19)31-21-9-12-26(13-10-21)18-20-5-2-3-8-23(20)30-16-14-27/h2-8,17,21,27H,9-16,18H2,1H3,(H,25,28)
• InChIKey: ZBGWPSUSZNDIQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-{[2-(2-hydroxyethoxy)phenyl]methyl}piperidin-4-yl)oxy]-N-(2-methoxyethyl)benzamide
• IUPAC传统名: 3-[(1-{[2-(2-hydroxyethoxy)phenyl]methyl}piperidin-4-yl)oxy]-N-(2-methoxyethyl)benzamide
• 别名: 3-({1-[2-(2-hydroxyethoxy)benzyl]-4-piperidinyl}oxy)-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.458163
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.64218014
• LogD (pH = 7.4): 1.1109751
• Log P: 1.7464213
• 摩尔折射率: 120.359 cm^3
• 极化性: 46.474815 Å^3
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.02
• LOG S: -3.48
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 10