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

• ChemBase编号: 723886
• 分子式: C20H26N2O4S2
• 平均质量: 422.56144
• 单一同位素质量: 422.13339932
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(C(=O)NC(Cc3sccc3)C)ccc2)CC1)C
• Canonical SMILES: CC(NC(=O)c1cccc(c1)OC1CCN(CC1)S(=O)(=O)C)Cc1cccs1
• InChI: InChI=1S/C20H26N2O4S2/c1-15(13-19-7-4-12-27-19)21-20(23)16-5-3-6-18(14-16)26-17-8-10-22(11-9-17)28(2,24)25/h3-7,12,14-15,17H,8-11,13H2,1-2H3,(H,21,23)
• InChIKey: MTVCCRUIBITNNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.695059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9812207
• LogD (pH = 7.4): 1.9812208
• Log P: 1.981221
• 摩尔折射率: 110.6063 cm^3
• 极化性: 43.28266 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: 5
• 质子供体: 1
• Log P: 2.37
• LOG S: -5.33
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6