N-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-4-yl}methanesulfonamide

• ChemBase编号: 739589
• 分子式: C13H20N2O3S2
• 平均质量: 316.4395
• 单一同位素质量: 316.09153451
• SMILES: S(=O)(=O)(NC1CCN(Cc2cc(sc2)C(=O)C)CC1)C
• Canonical SMILES: CC(=O)c1scc(c1)CN1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C13H20N2O3S2/c1-10(16)13-7-11(9-19-13)8-15-5-3-12(4-6-15)14-20(2,17)18/h7,9,12,14H,3-6,8H2,1-2H3
• InChIKey: DLGOJXSZQVKMAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-4-yl}methanesulfonamide
• IUPAC传统名: N-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-4-yl}methanesulfonamide
• 别名: N-{1-[(5-acetyl-3-thienyl)methyl]piperidin-4-yl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.531653
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0503246
• LogD (pH = 7.4): -0.13223982
• Log P: -0.08976532
• 摩尔折射率: 80.32 cm^3
• 极化性: 31.787247 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.11
• LOG S: -1.9
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4