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

• ChemBase编号: 569527
• 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)N(Cc3nccs3)C)cc2)Cl)CC1)C
• Canonical SMILES: CN(C(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C)Cc1nccs1
• InChI: InChI=1S/C18H22ClN3O4S2/c1-21(12-17-20-7-10-27-17)18(23)13-3-4-16(15(19)11-13)26-14-5-8-22(9-6-14)28(2,24)25/h3-4,7,10-11,14H,5-6,8-9,12H2,1-2H3
• InChIKey: ZJJYMWOOZSHJGP-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-(1,3-thiazol-2-ylmethyl)benzamide
• IUPAC传统名: 3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-methyl-N-(1,3-thiazol-2-ylmethyl)benzamide
• 别名: 3-chloro-N-methyl-4-{[1-(methylsulfonyl)-4-piperidinyl]oxy}-N-(1,3-thiazol-2-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9225896
• LogD (pH = 7.4): 0.9227808
• Log P: 0.92278326
• 摩尔折射率: 108.6691 cm^3
• 极化性: 42.560234 Å^3
• 极化表面积: 79.81 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: 0
• Log P: 1.14
• LOG S: -3.75
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 5