3-(4-methylthiophen-2-yl)-5-(morpholine-4-sulfonyl)-N-[2-(piperidin-1-yl)ethyl]benzamide

• ChemBase编号: 451835
• 分子式: C23H31N3O4S2
• 平均质量: 477.63994
• 单一同位素质量: 477.17559849
• SMILES: S(=O)(=O)(c1cc(c2scc(c2)C)cc(C(=O)NCCN2CCCCC2)c1)N1CCOCC1
• Canonical SMILES: Cc1csc(c1)c1cc(cc(c1)S(=O)(=O)N1CCOCC1)C(=O)NCCN1CCCCC1
• InChI: InChI=1S/C23H31N3O4S2/c1-18-13-22(31-17-18)19-14-20(23(27)24-5-8-25-6-3-2-4-7-25)16-21(15-19)32(28,29)26-9-11-30-12-10-26/h13-17H,2-12H2,1H3,(H,24,27)
• InChIKey: DSTCDNGPYJBURR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methylthiophen-2-yl)-5-(morpholine-4-sulfonyl)-N-[2-(piperidin-1-yl)ethyl]benzamide
• IUPAC传统名: 3-(4-methylthiophen-2-yl)-5-(morpholine-4-sulfonyl)-N-[2-(piperidin-1-yl)ethyl]benzamide
• 别名: 3-(4-methyl-2-thienyl)-5-(4-morpholinylsulfonyl)-N-[2-(1-piperidinyl)ethyl]benzamide

理论计算性质

JChem

• 极化性: 50.82238 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.012581
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.18019204
• LogD (pH = 7.4): 1.9485912
• Log P: 2.68925
• 摩尔折射率: 128.2873 cm^3

Provided by Chembridge

• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 4.24
• LOG S: -4.92