1-{1-[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}ethan-1-ol

• ChemBase编号: 691977
• 分子式: C16H22N6OS
• 平均质量: 346.45048
• 单一同位素质量: 346.15758035
• SMILES: c12n(c(c(n1)C)CN1CCC(n3nnc(c3)C(O)C)CC1)ccs2
• Canonical SMILES: Cc1nc2n(c1CN1CCC(CC1)n1nnc(c1)C(O)C)ccs2
• InChI: InChI=1S/C16H22N6OS/c1-11-15(21-7-8-24-16(21)17-11)10-20-5-3-13(4-6-20)22-9-14(12(2)23)18-19-22/h7-9,12-13,23H,3-6,10H2,1-2H3
• InChIKey: HQNLZPVIZDWRMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}ethan-1-ol
• IUPAC传统名: 1-{1-[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-4-yl]-1,2,3-triazol-4-yl}ethanol
• 别名: 1-(1-{1-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)ethanol

理论计算性质

JChem

• Acid pKa: 13.816681
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6374578
• LogD (pH = 7.4): 0.06408431
• Log P: 0.52577186
• 摩尔折射率: 116.0931 cm^3
• 极化性: 35.36842 Å^3
• 极化表面积: 71.48 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: -0.14
• LOG S: -1.91
• 极化表面积: 71.48 Å^2
• 可自由旋转的化学键: 4