2-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-(3-phenylpropyl)benzamide

• ChemBase编号: 451313
• 分子式: C22H28N2O4S
• 平均质量: 416.53372
• 单一同位素质量: 416.17697839
• SMILES: S(=O)(=O)(N1CCC(Oc2c(C(=O)NCCCc3ccccc3)cccc2)CC1)C
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)S(=O)(=O)C)NCCCc1ccccc1
• InChI: InChI=1S/C22H28N2O4S/c1-29(26,27)24-16-13-19(14-17-24)28-21-12-6-5-11-20(21)22(25)23-15-7-10-18-8-3-2-4-9-18/h2-6,8-9,11-12,19H,7,10,13-17H2,1H3,(H,23,25)
• InChIKey: SHYYFRYVYATJHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-(3-phenylpropyl)benzamide
• IUPAC传统名: 2-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-(3-phenylpropyl)benzamide
• 别名: 2-{[1-(methylsulfonyl)-4-piperidinyl]oxy}-N-(3-phenylpropyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.138109
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.096333
• LogD (pH = 7.4): 2.096333
• Log P: 2.0963333
• 摩尔折射率: 113.7882 cm^3
• 极化性: 44.594044 Å^3
• 极化表面积: 75.71 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: 5
• 质子供体: 1
• Log P: 2.73
• LOG S: -5.86
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7