3-chloro-N-(1,4-dioxan-2-ylmethyl)-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-methylbenzamide

• ChemBase编号: 606316
• 分子式: C19H27ClN2O6S
• 平均质量: 446.94548
• 单一同位素质量: 446.12783527
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)N(CC3OCCOC3)C)cc2)Cl)CC1)C
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C)N(CC1OCCOC1)C
• InChI: InChI=1S/C19H27ClN2O6S/c1-21(12-16-13-26-9-10-27-16)19(23)14-3-4-18(17(20)11-14)28-15-5-7-22(8-6-15)29(2,24)25/h3-4,11,15-16H,5-10,12-13H2,1-2H3
• InChIKey: OVCFBFYKHQBYSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.2606419
• LogD (pH = 7.4): 0.26064205
• Log P: 0.26064205
• 摩尔折射率: 109.3093 cm^3
• 极化性: 43.221905 Å^3
• 极化表面积: 85.38 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: 7
• 质子供体: 0
• Log P: 0.56
• LOG S: -2.45
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 5