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

• ChemBase编号: 848825
• 分子式: C19H25N3O4S2
• 平均质量: 423.5495
• 单一同位素质量: 423.1286483
• SMILES: S(=O)(=O)(N1CCC(Oc2c(C(=O)N(Cc3nc(sc3)C)C)cccc2)CC1)C
• Canonical SMILES: Cc1scc(n1)CN(C(=O)c1ccccc1OC1CCN(CC1)S(=O)(=O)C)C
• InChI: InChI=1S/C19H25N3O4S2/c1-14-20-15(13-27-14)12-21(2)19(23)17-6-4-5-7-18(17)26-16-8-10-22(11-9-16)28(3,24)25/h4-7,13,16H,8-12H2,1-3H3
• InChIKey: FBFJMNSYFRUDIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.44912678
• LogD (pH = 7.4): 0.4500964
• Log P: 0.45010877
• 摩尔折射率: 108.4558 cm^3
• 极化性: 42.361137 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: 1.12
• LOG S: -3.5
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 5