N-(1-{[5-(oxan-2-yl)thiophen-2-yl]methyl}piperidin-4-yl)methanesulfonamide

• ChemBase编号: 762451
• 分子式: C16H26N2O3S2
• 平均质量: 358.51924
• 单一同位素质量: 358.1384847
• SMILES: S(=O)(=O)(NC1CCN(Cc2sc(cc2)C2OCCCC2)CC1)C
• Canonical SMILES: CS(=O)(=O)NC1CCN(CC1)Cc1ccc(s1)C1CCCCO1
• InChI: InChI=1S/C16H26N2O3S2/c1-23(19,20)17-13-7-9-18(10-8-13)12-14-5-6-16(22-14)15-4-2-3-11-21-15/h5-6,13,15,17H,2-4,7-12H2,1H3
• InChIKey: SBJHONXWZWMPMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[5-(oxan-2-yl)thiophen-2-yl]methyl}piperidin-4-yl)methanesulfonamide
• IUPAC传统名: N-(1-{[5-(oxan-2-yl)thiophen-2-yl]methyl}piperidin-4-yl)methanesulfonamide
• 别名: N-(1-{[5-(tetrahydro-2H-pyran-2-yl)-2-thienyl]methyl}piperidin-4-yl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.532103
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7851762
• LogD (pH = 7.4): 0.87782663
• Log P: 1.2709365
• 摩尔折射率: 93.0806 cm^3
• 极化性: 37.183636 Å^3
• 极化表面积: 58.64 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: 1.28
• LOG S: -1.9
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4