1-(2-hydroxyethyl)-N-[(1-methanesulfonylpiperidin-3-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 464018
• 分子式: C17H24N4O4S
• 平均质量: 380.46186
• 单一同位素质量: 380.15182627
• SMILES: S(=O)(=O)(N1CC(CNC(=O)c2cc3ncn(c3cc2)CCO)CCC1)C
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)NCC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C17H24N4O4S/c1-26(24,25)21-6-2-3-13(11-21)10-18-17(23)14-4-5-16-15(9-14)19-12-20(16)7-8-22/h4-5,9,12-13,22H,2-3,6-8,10-11H2,1H3,(H,18,23)
• InChIKey: SPXUBXFWEVBEJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxyethyl)-N-[(1-methanesulfonylpiperidin-3-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-(2-hydroxyethyl)-N-[(1-methanesulfonylpiperidin-3-yl)methyl]-1,3-benzodiazole-5-carboxamide
• 别名: 1-(2-hydroxyethyl)-N-{[1-(methylsulfonyl)piperidin-3-yl]methyl}-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.590566
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.94866264
• LogD (pH = 7.4): -0.88263875
• Log P: -0.88170886
• 摩尔折射率: 98.1751 cm^3
• 极化性: 39.209343 Å^3
• 极化表面积: 104.53 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: 5
• 质子供体: 2
• Log P: 0.0
• LOG S: -3.28
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 5