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

• ChemBase编号: 641688
• 分子式: C21H26N2O4S
• 平均质量: 402.50714
• 单一同位素质量: 402.16132832
• SMILES: S(=O)(=O)(N1CCC(Oc2c(C(=O)NC(c3ccccc3)C)cccc2)CC1)C
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)S(=O)(=O)C)NC(c1ccccc1)C
• InChI: InChI=1S/C21H26N2O4S/c1-16(17-8-4-3-5-9-17)22-21(24)19-10-6-7-11-20(19)27-18-12-14-23(15-13-18)28(2,25)26/h3-11,16,18H,12-15H2,1-2H3,(H,22,24)
• InChIKey: SDODOEDWXFOEGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.217406
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7796782
• LogD (pH = 7.4): 1.7796782
• Log P: 1.7796783
• 摩尔折射率: 108.851 cm^3
• 极化性: 42.753 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.53
• LOG S: -5.27
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5