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

• ChemBase编号: 826924
• 分子式: C21H26N2O4S
• 平均质量: 402.50714
• 单一同位素质量: 402.16132832
• SMILES: S(=O)(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCCc2ccccc2)cc1)C
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)S(=O)(=O)C)NCCc1ccccc1
• InChI: InChI=1S/C21H26N2O4S/c1-28(25,26)23-15-12-20(13-16-23)27-19-9-7-18(8-10-19)21(24)22-14-11-17-5-3-2-4-6-17/h2-10,20H,11-16H2,1H3,(H,22,24)
• InChIKey: RBNRNBMDKUGAGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0597725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6517643
• LogD (pH = 7.4): 1.6517645
• Log P: 1.6517645
• 摩尔折射率: 109.1872 cm^3
• 极化性: 42.75282 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.63
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6