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

• ChemBase编号: 611128
• 分子式: C18H22ClN3O4S2
• 平均质量: 443.96798
• 单一同位素质量: 443.07402588
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)NCCc3ncsc3)cc2)Cl)CC1)C
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C)NCCc1ncsc1
• InChI: InChI=1S/C18H22ClN3O4S2/c1-28(24,25)22-8-5-15(6-9-22)26-17-3-2-13(10-16(17)19)18(23)20-7-4-14-11-27-12-21-14/h2-3,10-12,15H,4-9H2,1H3,(H,20,23)
• InChIKey: YDDFDNGBQNZNEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.686305
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9441362
• LogD (pH = 7.4): 0.9444217
• Log P: 0.9444254
• 摩尔折射率: 108.6226 cm^3
• 极化性: 42.55893 Å^3
• 极化表面积: 88.6 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: 6
• 质子供体: 1
• Log P: 1.38
• LOG S: -5.57
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 6