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

• ChemBase编号: 724844
• 分子式: C24H28N2O3S
• 平均质量: 424.55572
• 单一同位素质量: 424.18206377
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCc2cc(SC)ccc2)cc1)C1CC1
• Canonical SMILES: CSc1cccc(c1)CNC(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C24H28N2O3S/c1-30-22-4-2-3-17(15-22)16-25-23(27)18-7-9-20(10-8-18)29-21-11-13-26(14-12-21)24(28)19-5-6-19/h2-4,7-10,15,19,21H,5-6,11-14,16H2,1H3,(H,25,27)
• InChIKey: QDYOQWFOFVRMQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.023918
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2760775
• LogD (pH = 7.4): 3.2760777
• Log P: 3.2760777
• 摩尔折射率: 120.9893 cm^3
• 极化性: 46.47614 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.6
• LOG S: -6.1
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6