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

• ChemBase编号: 651242
• 分子式: C16H26N2O2S2
• 平均质量: 342.51984
• 单一同位素质量: 342.14357008
• SMILES: S(=O)(=O)(NC1CCN(Cc2sc(cc2)C2CCCC2)CC1)C
• Canonical SMILES: CS(=O)(=O)NC1CCN(CC1)Cc1ccc(s1)C1CCCC1
• InChI: InChI=1S/C16H26N2O2S2/c1-22(19,20)17-14-8-10-18(11-9-14)12-15-6-7-16(21-15)13-4-2-3-5-13/h6-7,13-14,17H,2-5,8-12H2,1H3
• InChIKey: VIGNQJXTHZKMLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.532449
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.21641053
• LogD (pH = 7.4): 1.5337442
• Log P: 2.1554472
• 摩尔折射率: 91.3689 cm^3
• 极化性: 36.389366 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: 2.71
• LOG S: -3.0
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4