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

• ChemBase编号: 857401
• 分子式: C15H21N5O2S
• 平均质量: 335.42454
• 单一同位素质量: 335.14159594
• SMILES: c1(C(=O)N2CCC(n3nnc(c3)CO)CC2)c(nc(s1)CC)C
• Canonical SMILES: CCc1nc(c(s1)C(=O)N1CCC(CC1)n1nnc(c1)CO)C
• InChI: InChI=1S/C15H21N5O2S/c1-3-13-16-10(2)14(23-13)15(22)19-6-4-12(5-7-19)20-8-11(9-21)17-18-20/h8,12,21H,3-7,9H2,1-2H3
• InChIKey: HWQBMCIVEGEXNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.902027
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.18835874
• LogD (pH = 7.4): 0.18842897
• Log P: 0.18843001
• 摩尔折射率: 98.6565 cm^3
• 极化性: 32.880703 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.84
• LOG S: -2.24
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4