N-(1-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}piperidin-4-yl)methanesulfonamide

• ChemBase编号: 765195
• 分子式: C14H20N2O3S2
• 平均质量: 328.4502
• 单一同位素质量: 328.09153451
• SMILES: S(=O)(=O)(NC1CCN(Cc2scc(C#CCO)c2)CC1)C
• Canonical SMILES: OCC#Cc1csc(c1)CN1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C14H20N2O3S2/c1-21(18,19)15-13-4-6-16(7-5-13)10-14-9-12(11-20-14)3-2-8-17/h9,11,13,15,17H,4-8,10H2,1H3
• InChIKey: ZLXCMHUEHTXYPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}piperidin-4-yl)methanesulfonamide
• IUPAC传统名: N-(1-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}piperidin-4-yl)methanesulfonamide
• 别名: N-(1-{[4-(3-hydroxyprop-1-yn-1-yl)-2-thienyl]methyl}piperidin-4-yl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.530924
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0205946
• LogD (pH = 7.4): -0.34887958
• Log P: 0.059081394
• 摩尔折射率: 82.365 cm^3
• 极化性: 33.067265 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.66
• LOG S: -1.15
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5