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

• ChemBase编号: 589072
• 分子式: C16H25N7OS
• 平均质量: 363.481
• 单一同位素质量: 363.18412946
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)NCc1nc(c(s1)C)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)NCc1sc(c(n1)C)C
• InChI: InChI=1S/C16H25N7OS/c1-11-4-6-22(7-5-11)9-14-19-20-21-23(14)10-15(24)17-8-16-18-12(2)13(3)25-16/h11H,4-10H2,1-3H3,(H,17,24)
• InChIKey: XQBDSCJCGHDTKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.763176
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.31698698
• LogD (pH = 7.4): 0.5917528
• Log P: 0.63304025
• 摩尔折射率: 109.6942 cm^3
• 极化性: 36.76916 Å^3
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.76
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 6