4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(2-hydroxyethyl)-N-(thiophen-2-ylmethyl)benzamide

• ChemBase编号: 429318
• 分子式: C23H28N2O4S
• 平均质量: 428.54442
• 单一同位素质量: 428.17697839
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)N(Cc2sccc2)CCO)cc1)C1CC1
• Canonical SMILES: OCCN(C(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)Cc1cccs1
• InChI: InChI=1S/C23H28N2O4S/c26-14-13-25(16-21-2-1-15-30-21)23(28)18-5-7-19(8-6-18)29-20-9-11-24(12-10-20)22(27)17-3-4-17/h1-2,5-8,15,17,20,26H,3-4,9-14,16H2
• InChIKey: NYCJGPAHQBXHDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(2-hydroxyethyl)-N-(thiophen-2-ylmethyl)benzamide
• IUPAC传统名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(2-hydroxyethyl)-N-(thiophen-2-ylmethyl)benzamide
• 别名: 4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-(2-hydroxyethyl)-N-(2-thienylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.572907
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0943158
• LogD (pH = 7.4): 2.0943162
• Log P: 2.0943162
• 摩尔折射率: 116.3093 cm^3
• 极化性: 44.581387 Å^3
• 极化表面积: 70.08 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: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -4.05
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 8