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

• ChemBase编号: 714225
• 分子式: C17H22N2O2S2
• 平均质量: 350.49878
• 单一同位素质量: 350.11226995
• SMILES: S(=O)(=O)(NC1CCN(Cc2sc(cc2)c2ccccc2)CC1)C
• Canonical SMILES: CS(=O)(=O)NC1CCN(CC1)Cc1ccc(s1)c1ccccc1
• InChI: InChI=1S/C17H22N2O2S2/c1-23(20,21)18-15-9-11-19(12-10-15)13-16-7-8-17(22-16)14-5-3-2-4-6-14/h2-8,15,18H,9-13H2,1H3
• InChIKey: TVKOLAQUFSLCEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(5-phenylthiophen-2-yl)methyl]piperidin-4-yl}methanesulfonamide
• IUPAC传统名: N-{1-[(5-phenylthiophen-2-yl)methyl]piperidin-4-yl}methanesulfonamide
• 别名: N-{1-[(5-phenyl-2-thienyl)methyl]-4-piperidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.532871
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.57339674
• LogD (pH = 7.4): 1.1989565
• Log P: 1.9965186
• 摩尔折射率: 94.8375 cm^3
• 极化性: 38.925068 Å^3
• 极化表面积: 49.41 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: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.02
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4