N-{1-[4-(1-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl}methanesulfonamide

• ChemBase编号: 388651
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: c1(nc2c(n1C)cccc2)C1CCN(C(=O)C(NS(=O)(=O)C)C)CC1
• Canonical SMILES: O=C(C(NS(=O)(=O)C)C)N1CCC(CC1)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C17H24N4O3S/c1-12(19-25(3,23)24)17(22)21-10-8-13(9-11-21)16-18-14-6-4-5-7-15(14)20(16)2/h4-7,12-13,19H,8-11H2,1-3H3
• InChIKey: APJASNFJJKXBMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(1-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl}methanesulfonamide
• IUPAC传统名: N-{1-[4-(1-methyl-1,3-benzodiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl}methanesulfonamide
• 别名: N-{1-methyl-2-[4-(1-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]-2-oxoethyl}methanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 10.147068
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1182244
• LogD (pH = 7.4): 0.27512527
• Log P: 0.27828476
• 摩尔折射率: 95.2018 cm^3
• 极化性: 38.775074 Å^3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.98
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 3