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

• ChemBase编号: 842152
• 分子式: C15H27N7O3S
• 平均质量: 385.48498
• 单一同位素质量: 385.18960876
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NCC1CN(S(=O)(=O)C)CCC1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCC1)NCC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C15H27N7O3S/c1-26(24,25)21-8-4-5-13(10-21)9-16-15(23)12-22-14(17-18-19-22)11-20-6-2-3-7-20/h13H,2-12H2,1H3,(H,16,23)
• InChIKey: ZWPLVBNJWJUIHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.886838
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.9773948
• LogD (pH = 7.4): -2.1174228
• Log P: -2.081314
• 摩尔折射率: 109.7913 cm^3
• 极化性: 37.894016 Å^3
• 极化表面积: 113.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.8
• LOG S: -2.64
• 极化表面积: 113.32 Å^2
• 可自由旋转的化学键: 6