N-({1-[2-(pyridin-3-yl)acetyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide

• ChemBase编号: 543856
• 分子式: C17H21N3O3S2
• 平均质量: 379.49694
• 单一同位素质量: 379.10243355
• SMILES: S(=O)(=O)(c1sccc1)NCC1CN(C(=O)Cc2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNS(=O)(=O)c1cccs1)Cc1cccnc1
• InChI: InChI=1S/C17H21N3O3S2/c21-16(10-14-4-1-7-18-11-14)20-8-2-5-15(13-20)12-19-25(22,23)17-6-3-9-24-17/h1,3-4,6-7,9,11,15,19H,2,5,8,10,12-13H2
• InChIKey: PXEDPIREFUHYPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(pyridin-3-yl)acetyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide
• IUPAC传统名: N-({1-[2-(pyridin-3-yl)acetyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide
• 别名: N-({1-[2-(3-pyridinyl)acetyl]-3-piperidinyl}methyl)-2-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.798575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0406884
• LogD (pH = 7.4): 1.1057321
• Log P: 1.1219159
• 摩尔折射率: 96.3848 cm^3
• 极化性: 38.24416 Å^3
• 极化表面积: 79.37 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: 5
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.38
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 5