N-{[1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]methyl}-1-phenylmethanesulfonamide

• ChemBase编号: 595735
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: S(=O)(=O)(NCC1CN(Cc2nc[nH]c2)CCC1)Cc1ccccc1
• Canonical SMILES: O=S(=O)(Cc1ccccc1)NCC1CCCN(C1)Cc1c[nH]cn1
• InChI: InChI=1S/C17H24N4O2S/c22-24(23,13-15-5-2-1-3-6-15)20-9-16-7-4-8-21(11-16)12-17-10-18-14-19-17/h1-3,5-6,10,14,16,20H,4,7-9,11-13H2,(H,18,19)
• InChIKey: PEMWNONTAMZKMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]methyl}-1-phenylmethanesulfonamide
• IUPAC传统名: N-{[1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]methyl}-1-phenylmethanesulfonamide
• 别名: N-{[1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]methyl}-1-phenylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.6116495
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.49948832
• LogD (pH = 7.4): 0.65715104
• Log P: 0.78152746
• 摩尔折射率: 94.9155 cm^3
• 极化性: 37.57426 Å^3
• 极化表面积: 78.09 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: 4
• 质子供体: 2
• Log P: 0.7
• LOG S: -1.33
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6