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

• ChemBase编号: 424443
• 分子式: C17H29N3O2S2
• 平均质量: 371.56106
• 单一同位素质量: 371.17011918
• SMILES: S(=O)(=O)(NC1CCN(Cc2scc(c2)CN2CCCCC2)CC1)C
• Canonical SMILES: CS(=O)(=O)NC1CCN(CC1)Cc1scc(c1)CN1CCCCC1
• InChI: InChI=1S/C17H29N3O2S2/c1-24(21,22)18-16-5-9-20(10-6-16)13-17-11-15(14-23-17)12-19-7-3-2-4-8-19/h11,14,16,18H,2-10,12-13H2,1H3
• InChIKey: ILLILRMSUYZXJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.532855
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.636989
• LogD (pH = 7.4): -0.41441327
• Log P: 1.14435
• 摩尔折射率: 100.6019 cm^3
• 极化性: 39.83109 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 1.29
• LOG S: -2.0
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5