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

• ChemBase编号: 343183
• 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)NC(c3sccc3)C)cc2)Cl)CC1)C
• Canonical SMILES: Clc1cc(ccc1OC1CCN(CC1)S(=O)(=O)C)C(=O)NC(c1cccs1)C
• InChI: InChI=1S/C19H23ClN2O4S2/c1-13(18-4-3-11-27-18)21-19(23)14-5-6-17(16(20)12-14)26-15-7-9-22(10-8-15)28(2,24)25/h3-6,11-13,15H,7-10H2,1-2H3,(H,21,23)
• InChIKey: QNBXEFFPHMQXRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.620468
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2966042
• LogD (pH = 7.4): 2.2966044
• Log P: 2.2966044
• 摩尔折射率: 110.5457 cm^3
• 极化性: 43.388855 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: 2.86
• LOG S: -5.99
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5