2-[(1-acetylpiperidin-4-yl)oxy]-N-(2-hydroxyethyl)-5-methoxy-N-(thiophen-2-ylmethyl)benzamide

• ChemBase编号: 405020
• 分子式: C22H28N2O5S
• 平均质量: 432.53312
• 单一同位素质量: 432.17189301
• SMILES: c1(C(=O)N(Cc2sccc2)CCO)c(OC2CCN(C(=O)C)CC2)ccc(c1)OC
• Canonical SMILES: OCCN(C(=O)c1cc(OC)ccc1OC1CCN(CC1)C(=O)C)Cc1cccs1
• InChI: InChI=1S/C22H28N2O5S/c1-16(26)23-9-7-17(8-10-23)29-21-6-5-18(28-2)14-20(21)22(27)24(11-12-25)15-19-4-3-13-30-19/h3-6,13-14,17,25H,7-12,15H2,1-2H3
• InChIKey: IPNMXWLIIVQPDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-acetylpiperidin-4-yl)oxy]-N-(2-hydroxyethyl)-5-methoxy-N-(thiophen-2-ylmethyl)benzamide
• IUPAC传统名: 2-[(1-acetylpiperidin-4-yl)oxy]-N-(2-hydroxyethyl)-5-methoxy-N-(thiophen-2-ylmethyl)benzamide
• 别名: 2-[(1-acetyl-4-piperidinyl)oxy]-N-(2-hydroxyethyl)-5-methoxy-N-(2-thienylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.572906
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1568485
• LogD (pH = 7.4): 1.1568487
• Log P: 1.1568487
• 摩尔折射率: 115.3733 cm^3
• 极化性: 44.17292 Å^3
• 极化表面积: 79.31 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: 0.89
• LOG S: -2.69
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 7