N-(2-hydroxyethyl)-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]-N-(thiophen-2-ylmethyl)benzamide

• ChemBase编号: 388529
• 分子式: C21H28N2O4S
• 平均质量: 404.52302
• 单一同位素质量: 404.17697839
• SMILES: C(=O)(N(Cc1sccc1)CCO)c1cc(c(OC2CCN(CC2)C)cc1)OC
• Canonical SMILES: OCCN(C(=O)c1ccc(c(c1)OC)OC1CCN(CC1)C)Cc1cccs1
• InChI: InChI=1S/C21H28N2O4S/c1-22-9-7-17(8-10-22)27-19-6-5-16(14-20(19)26-2)21(25)23(11-12-24)15-18-4-3-13-28-18/h3-6,13-14,17,24H,7-12,15H2,1-2H3
• InChIKey: FFQGXENFJIFXSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]-N-(thiophen-2-ylmethyl)benzamide
• IUPAC传统名: N-(2-hydroxyethyl)-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]-N-(thiophen-2-ylmethyl)benzamide
• 别名: N-(2-hydroxyethyl)-3-methoxy-4-[(1-methyl-4-piperidinyl)oxy]-N-(2-thienylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.572907
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.899559
• LogD (pH = 7.4): 0.8600945
• Log P: 1.9299543
• 摩尔折射率: 111.1021 cm^3
• 极化性: 42.61101 Å^3
• 极化表面积: 62.24 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: 1
• Log P: 1.77
• LOG S: -2.6
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7