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

• ChemBase编号: 587323
• 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)N(Cc3sccc3)C)cc2)Cl)CC1)C
• Canonical SMILES: CN(C(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C)Cc1cccs1
• InChI: InChI=1S/C19H23ClN2O4S2/c1-21(13-16-4-3-11-27-16)19(23)14-5-6-18(17(20)12-14)26-15-7-9-22(10-8-15)28(2,24)25/h3-6,11-12,15H,7-10,13H2,1-2H3
• InChIKey: HLOFWSCUAKQXIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1037054
• LogD (pH = 7.4): 2.1037054
• Log P: 2.1037054
• 摩尔折射率: 111.0236 cm^3
• 极化性: 43.38877 Å^3
• 极化表面积: 66.92 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: 0
• Log P: 2.44
• LOG S: -4.52
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5