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

• ChemBase编号: 496495
• 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)NCC2N(C)CCCC2)c1)N1CCOCC1
• Canonical SMILES: Cc1csc(c1)c1cc(cc(c1)S(=O)(=O)N1CCOCC1)C(=O)NCC1CCCCN1C
• InChI: InChI=1S/C23H31N3O4S2/c1-17-11-22(31-16-17)18-12-19(23(27)24-15-20-5-3-4-6-25(20)2)14-21(13-18)32(28,29)26-7-9-30-10-8-26/h11-14,16,20H,3-10,15H2,1-2H3,(H,24,27)
• InChIKey: FSMMRRPCGNTSGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.008642
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.22963613
• LogD (pH = 7.4): 1.998906
• Log P: 2.7490172
• 摩尔折射率: 127.9575 cm^3
• 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.23
• LOG S: -4.79
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5