[(1-{[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl](methyl)amine

• ChemBase编号: 396105
• 分子式: C16H24N6OS
• 平均质量: 348.46636
• 单一同位素质量: 348.17323042
• SMILES: c1(C(=O)N2CCC(Cn3nnc(c3)CNC)CC2)c(nc(s1)C)C
• Canonical SMILES: CNCc1nnn(c1)CC1CCN(CC1)C(=O)c1sc(nc1C)C
• InChI: InChI=1S/C16H24N6OS/c1-11-15(24-12(2)18-11)16(23)21-6-4-13(5-7-21)9-22-10-14(8-17-3)19-20-22/h10,13,17H,4-9H2,1-3H3
• InChIKey: JFMHYQNSBLGFGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-{[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl](methyl)amine
• IUPAC传统名: [(1-{[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)methyl](methyl)amine
• 别名: 1-[1-({1-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-4-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1960766
• LogD (pH = 7.4): -0.46175095
• Log P: 0.2741935
• 摩尔折射率: 105.2797 cm^3
• 极化性: 35.499783 Å^3
• 极化表面积: 75.94 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: 5
• 质子供体: 1
• Log P: -0.34
• LOG S: -2.76
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5