2-({1-[(4-methanesulfonylphenyl)methyl]piperidin-3-yl}methyl)-1H-1,3-benzodiazole

• ChemBase编号: 739884
• 分子式: C21H25N3O2S
• 平均质量: 383.5071
• 单一同位素质量: 383.16674806
• SMILES: S(=O)(=O)(c1ccc(CN2CC(Cc3nc4c([nH]3)cccc4)CCC2)cc1)C
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)CN1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H25N3O2S/c1-27(25,26)18-10-8-16(9-11-18)14-24-12-4-5-17(15-24)13-21-22-19-6-2-3-7-20(19)23-21/h2-3,6-11,17H,4-5,12-15H2,1H3,(H,22,23)
• InChIKey: NLMZPTQRLSJMMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1-[(4-methanesulfonylphenyl)methyl]piperidin-3-yl}methyl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-({1-[(4-methanesulfonylphenyl)methyl]piperidin-3-yl}methyl)-1H-1,3-benzodiazole
• 别名: 2-({1-[4-(methylsulfonyl)benzyl]piperidin-3-yl}methyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.517444
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.61460483
• LogD (pH = 7.4): 2.507246
• Log P: 2.7005315
• 摩尔折射率: 108.2498 cm^3
• 极化性: 43.833813 Å^3
• 极化表面积: 66.06 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: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.26
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5