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

• ChemBase编号: 596552
• 分子式: C19H28N2O6S
• 平均质量: 412.50042
• 单一同位素质量: 412.16680763
• SMILES: S(=O)(=O)(N1CCC(Oc2c(C(=O)N(CC3OCCOC3)C)cccc2)CC1)C
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)S(=O)(=O)C)N(CC1COCCO1)C
• InChI: InChI=1S/C19H28N2O6S/c1-20(13-16-14-25-11-12-26-16)19(22)17-5-3-4-6-18(17)27-15-7-9-21(10-8-15)28(2,23)24/h3-6,15-16H,7-14H2,1-2H3
• InChIKey: BFCSACDXMOLDSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-2-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-methylbenzamide
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-2-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-methylbenzamide
• 别名: N-(1,4-dioxan-2-ylmethyl)-N-methyl-2-{[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): -0.34340268
• LogD (pH = 7.4): -0.34340262
• Log P: -0.34340262
• 摩尔折射率: 104.5045 cm^3
• 极化性: 41.27263 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: 0.04
• LOG S: -1.76
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 5