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

• ChemBase编号: 429851
• 分子式: C15H20N6O3S
• 平均质量: 364.4227
• 单一同位素质量: 364.13175953
• SMILES: S(=O)(=O)(N1CC(CNC(=O)c2c(c3nnn[nH]3)cccc2)CCC1)C
• Canonical SMILES: O=C(c1ccccc1c1nnn[nH]1)NCC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C15H20N6O3S/c1-25(23,24)21-8-4-5-11(10-21)9-16-15(22)13-7-3-2-6-12(13)14-17-19-20-18-14/h2-3,6-7,11H,4-5,8-10H2,1H3,(H,16,22)(H,17,18,19,20)
• InChIKey: GBUGIEMTYXFECV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.13424
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6098317
• LogD (pH = 7.4): -2.0234323
• Log P: -0.420981
• 摩尔折射率: 105.4378 cm^3
• 极化性: 36.057636 Å^3
• 极化表面积: 120.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.07
• LOG S: -3.23
• 极化表面积: 120.94 Å^2
• 可自由旋转的化学键: 4