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

• ChemBase编号: 678507
• 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)NCc3nc(sc3)C)cc2)Cl)CC1)C
• Canonical SMILES: Cc1scc(n1)CNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C18H22ClN3O4S2/c1-12-21-14(11-27-12)10-20-18(23)13-3-4-17(16(19)9-13)26-15-5-7-22(8-6-15)28(2,24)25/h3-4,9,11,15H,5-8,10H2,1-2H3,(H,20,23)
• InChIKey: FAAOTRATBHZBPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.468139
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8294834
• LogD (pH = 7.4): 0.83046484
• Log P: 0.83047736
• 摩尔折射率: 108.3639 cm^3
• 极化性: 42.480835 Å^3
• 极化表面积: 88.6 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: 6
• 质子供体: 1
• Log P: 1.75
• LOG S: -5.62
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 5