2-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]benzamide

• ChemBase编号: 795356
• 分子式: C16H22N6O4S
• 平均质量: 394.44868
• 单一同位素质量: 394.14232421
• SMILES: S(=O)(=O)(N1CCC(Oc2c(C(=O)NC(c3nnn[nH]3)C)cccc2)CC1)C
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)S(=O)(=O)C)NC(c1nnn[nH]1)C
• InChI: InChI=1S/C16H22N6O4S/c1-11(15-18-20-21-19-15)17-16(23)13-5-3-4-6-14(13)26-12-7-9-22(10-8-12)27(2,24)25/h3-6,11-12H,7-10H2,1-2H3,(H,17,23)(H,18,19,20,21)
• InChIKey: VDHMHHVFXZVRJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]benzamide
• IUPAC传统名: 2-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]benzamide
• 别名: 2-{[1-(methylsulfonyl)piperidin-4-yl]oxy}-N-[1-(1H-tetrazol-5-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 4.0460567
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.9788696
• LogD (pH = 7.4): -2.3433194
• Log P: -0.73917615
• 摩尔折射率: 100.5137 cm^3
• 极化性: 37.962326 Å^3
• 极化表面积: 130.17 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: 2
• Log P: -0.08
• LOG S: -3.32
• 极化表面积: 130.17 Å^2
• 可自由旋转的化学键: 5