3-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-(oxan-4-ylmethyl)benzamide

• ChemBase编号: 348604
• 分子式: C19H28N2O5S
• 平均质量: 396.50102
• 单一同位素质量: 396.17189301
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(C(=O)NCC3CCOCC3)ccc2)CC1)C
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)S(=O)(=O)C)NCC1CCOCC1
• InChI: InChI=1S/C19H28N2O5S/c1-27(23,24)21-9-5-17(6-10-21)26-18-4-2-3-16(13-18)19(22)20-14-15-7-11-25-12-8-15/h2-4,13,15,17H,5-12,14H2,1H3,(H,20,22)
• InChIKey: WSWZNMJAWOTHAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-(oxan-4-ylmethyl)benzamide
• IUPAC传统名: 3-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-(oxan-4-ylmethyl)benzamide
• 别名: 3-{[1-(methylsulfonyl)-4-piperidinyl]oxy}-N-(tetrahydro-2H-pyran-4-ylmethyl)benzamide

理论计算性质

JChem

• Log P: 0.060417034
• 摩尔折射率: 103.1131 cm^3
• 极化性: 40.54037 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.597944
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.06041681
• LogD (pH = 7.4): 0.060417004

Provided by Chembridge

• Log P: 0.57
• LOG S: -3.97
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1