4-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperazine-1-sulfonamide

• ChemBase编号: 755025
• 分子式: C15H26N4O2S2
• 平均质量: 358.52254
• 单一同位素质量: 358.14971809
• SMILES: S(=O)(=O)(N1CCN(Cc2scc(c2)CN2CCCCC2)CC1)N
• Canonical SMILES: NS(=O)(=O)N1CCN(CC1)Cc1scc(c1)CN1CCCCC1
• InChI: InChI=1S/C15H26N4O2S2/c16-23(20,21)19-8-6-18(7-9-19)12-15-10-14(13-22-15)11-17-4-2-1-3-5-17/h10,13H,1-9,11-12H2,(H2,16,20,21)
• InChIKey: GHPMMGYOTPLGMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperazine-1-sulfonamide
• IUPAC传统名: 4-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperazine-1-sulfonamide
• 别名: 4-{[4-(piperidin-1-ylmethyl)-2-thienyl]methyl}piperazine-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 11.419061
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7365038
• LogD (pH = 7.4): -0.57254636
• Log P: 0.7322852
• 摩尔折射率: 94.8723 cm^3
• 极化性: 37.686604 Å^3
• 极化表面积: 69.88 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: -0.09
• LOG S: -2.04
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 4