3-{[(2R)-2-methylpiperazin-1-yl]sulfonyl}-N-(thiophen-3-ylmethyl)benzamide

• ChemBase编号: 577311
• 分子式: C17H21N3O3S2
• 平均质量: 379.49694
• 单一同位素质量: 379.10243355
• SMILES: S(=O)(=O)(N1[C@@H](CNCC1)C)c1cc(C(=O)NCc2cscc2)ccc1
• Canonical SMILES: C[C@@H]1CNCCN1S(=O)(=O)c1cccc(c1)C(=O)NCc1cscc1
• InChI: InChI=1S/C17H21N3O3S2/c1-13-10-18-6-7-20(13)25(22,23)16-4-2-3-15(9-16)17(21)19-11-14-5-8-24-12-14/h2-5,8-9,12-13,18H,6-7,10-11H2,1H3,(H,19,21)/t13-/m1/s1
• InChIKey: OQCIDDYLWUCAHX-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2R)-2-methylpiperazin-1-yl]sulfonyl}-N-(thiophen-3-ylmethyl)benzamide
• IUPAC传统名: 3-[(2R)-2-methylpiperazin-1-ylsulfonyl]-N-(thiophen-3-ylmethyl)benzamide
• 别名: 3-{[(2R)-2-methylpiperazin-1-yl]sulfonyl}-N-(3-thienylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.918431
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.33179456
• LogD (pH = 7.4): 1.2200419
• Log P: 1.4865068
• 摩尔折射率: 98.877 cm^3
• 极化性: 38.56354 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 2.41
• LOG S: -4.03
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4