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

• ChemBase编号: 716400
• 分子式: C23H28N2O4S
• 平均质量: 428.54442
• 单一同位素质量: 428.17697839
• SMILES: N1(C(=O)COC)CCC(CC1)Oc1ccc(C(=O)NCc2cc(SC)ccc2)cc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1cccc(c1)SC
• InChI: InChI=1S/C23H28N2O4S/c1-28-16-22(26)25-12-10-20(11-13-25)29-19-8-6-18(7-9-19)23(27)24-15-17-4-3-5-21(14-17)30-2/h3-9,14,20H,10-13,15-16H2,1-2H3,(H,24,27)
• InChIKey: JQGNPWPGRNBZND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.023911
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.32216
• LogD (pH = 7.4): 2.32216
• Log P: 2.32216
• 摩尔折射率: 120.0435 cm^3
• 极化性: 46.061264 Å^3
• 极化表面积: 67.87 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: 2.57
• LOG S: -4.84
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6