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

• ChemBase编号: 788921
• 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(Cc3cscc3)C)cc2)Cl)CC1)C
• Canonical SMILES: CN(C(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C)Cc1cscc1
• InChI: InChI=1S/C19H23ClN2O4S2/c1-21(12-14-7-10-27-13-14)19(23)15-3-4-18(17(20)11-15)26-16-5-8-22(9-6-16)28(2,24)25/h3-4,7,10-11,13,16H,5-6,8-9,12H2,1-2H3
• InChIKey: ZBTAEKVPTYBJKR-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-3-ylmethyl)benzamide
• IUPAC传统名: 3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-methyl-N-(thiophen-3-ylmethyl)benzamide
• 别名: 3-chloro-N-methyl-4-{[1-(methylsulfonyl)-4-piperidinyl]oxy}-N-(3-thienylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9712659
• LogD (pH = 7.4): 1.971266
• Log P: 1.971266
• 摩尔折射率: 111.2395 cm^3
• 极化性: 43.386215 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: -4.5
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5