4-methoxy-N-({1-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidin-3-yl}methyl)benzene-1-sulfonamide

• ChemBase编号: 847546
• 分子式: C19H28N4O3S
• 平均质量: 392.51562
• 单一同位素质量: 392.18821178
• SMILES: S(=O)(=O)(NCC1CN(CCc2n(ccn2)C)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1CCCN(C1)CCc1nccn1C
• InChI: InChI=1S/C19H28N4O3S/c1-22-13-10-20-19(22)9-12-23-11-3-4-16(15-23)14-21-27(24,25)18-7-5-17(26-2)6-8-18/h5-8,10,13,16,21H,3-4,9,11-12,14-15H2,1-2H3
• InChIKey: AYNGXJYKVGFGOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-({1-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidin-3-yl}methyl)benzene-1-sulfonamide
• IUPAC传统名: 4-methoxy-N-({1-[2-(1-methylimidazol-2-yl)ethyl]piperidin-3-yl}methyl)benzenesulfonamide
• 别名: 4-methoxy-N-({1-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidin-3-yl}methyl)benzenesulfonamide

理论计算性质

Provided by Chembridge

• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.0

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 10.454939
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6535978
• LogD (pH = 7.4): 0.44833153
• Log P: 1.3141034
• 摩尔折射率: 106.2366 cm^3
• 极化性: 41.75276 Å^3
• 极化表面积: 76.46 Å^2