N-{3-[(3-methyl-3-phenylpiperidin-1-yl)sulfonyl]phenyl}acetamide

• ChemBase编号: 513688
• 分子式: C20H24N2O3S
• 平均质量: 372.48116
• 单一同位素质量: 372.15076364
• SMILES: S(=O)(=O)(N1CC(c2ccccc2)(CCC1)C)c1cc(NC(=O)C)ccc1
• Canonical SMILES: CC(=O)Nc1cccc(c1)S(=O)(=O)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C20H24N2O3S/c1-16(23)21-18-10-6-11-19(14-18)26(24,25)22-13-7-12-20(2,15-22)17-8-4-3-5-9-17/h3-6,8-11,14H,7,12-13,15H2,1-2H3,(H,21,23)
• InChIKey: NLWLEZRQVKXQBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(3-methyl-3-phenylpiperidin-1-yl)sulfonyl]phenyl}acetamide
• IUPAC传统名: N-[3-(3-methyl-3-phenylpiperidin-1-ylsulfonyl)phenyl]acetamide
• 别名: N-{3-[(3-methyl-3-phenylpiperidin-1-yl)sulfonyl]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.782692
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.991483
• LogD (pH = 7.4): 2.9914827
• Log P: 2.991483
• 摩尔折射率: 103.979 cm^3
• 极化性: 40.391254 Å^3
• 极化表面积: 66.48 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: 3
• 质子供体: 1
• Log P: 3.13
• LOG S: -5.59
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 3