2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase编号: 862718
• 分子式: C18H23N7OS2
• 平均质量: 417.55152
• 单一同位素质量: 417.14055039
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)NCc1nc(sc1)c1sccc1
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)NCc1csc(n1)c1cccs1
• InChI: InChI=1S/C18H23N7OS2/c1-13-4-6-24(7-5-13)10-16-21-22-23-25(16)11-17(26)19-9-14-12-28-18(20-14)15-3-2-8-27-15/h2-3,8,12-13H,4-7,9-11H2,1H3,(H,19,26)
• InChIKey: MXILXFLAIOEGKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC传统名: 2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• 别名: 2-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.024137
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.71658015
• LogD (pH = 7.4): 1.6247536
• Log P: 1.666033
• 摩尔折射率: 132.1887 cm^3
• 极化性: 42.188812 Å^3
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.74
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 7