N-methyl-N-[(1-methylpiperidin-3-yl)methyl]-2-(thiophene-2-sulfonamido)acetamide

• ChemBase编号: 546115
• 分子式: C14H23N3O3S2
• 平均质量: 345.48072
• 单一同位素质量: 345.11808361
• SMILES: S(=O)(=O)(c1sccc1)NCC(=O)N(CC1CN(CCC1)C)C
• Canonical SMILES: CN1CCCC(C1)CN(C(=O)CNS(=O)(=O)c1cccs1)C
• InChI: InChI=1S/C14H23N3O3S2/c1-16-7-3-5-12(10-16)11-17(2)13(18)9-15-22(19,20)14-6-4-8-21-14/h4,6,8,12,15H,3,5,7,9-11H2,1-2H3
• InChIKey: YLYRLKVTDBGJOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-methylpiperidin-3-yl)methyl]-2-(thiophene-2-sulfonamido)acetamide
• IUPAC传统名: N-methyl-N-[(1-methylpiperidin-3-yl)methyl]-2-(thiophene-2-sulfonamido)acetamide
• 别名: N~1~-methyl-N~1~-[(1-methylpiperidin-3-yl)methyl]-N~2~-(2-thienylsulfonyl)glycinamide

理论计算性质

JChem

• Acid pKa: 8.539897
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7486708
• LogD (pH = 7.4): -1.1249123
• Log P: -0.19873016
• 摩尔折射率: 87.2488 cm^3
• 极化性: 34.77338 Å^3
• 极化表面积: 69.72 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: 0.57
• LOG S: -2.21
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5