3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-[(5-methylthiophen-2-yl)methyl]benzamide

• ChemBase编号: 456080
• 分子式: C19H23ClN2O4S2
• 平均质量: 442.97992
• 单一同位素质量: 442.07877691
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)NCc3sc(cc3)C)cc2)Cl)CC1)C
• Canonical SMILES: Cc1ccc(s1)CNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C19H23ClN2O4S2/c1-13-3-5-16(27-13)12-21-19(23)14-4-6-18(17(20)11-14)26-15-7-9-22(10-8-15)28(2,24)25/h3-6,11,15H,7-10,12H2,1-2H3,(H,21,23)
• InChIKey: NOXUEMDMXOYZJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-[(5-methylthiophen-2-yl)methyl]benzamide
• IUPAC传统名: 3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-[(5-methylthiophen-2-yl)methyl]benzamide
• 别名: 3-chloro-4-{[1-(methylsulfonyl)-4-piperidinyl]oxy}-N-[(5-methyl-2-thienyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.541636
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.52589
• LogD (pH = 7.4): 2.52589
• Log P: 2.52589
• 摩尔折射率: 111.1832 cm^3
• 极化性: 43.31245 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: 3.05
• LOG S: -6.4
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5