2-{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: 405167
• 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)CCO)CC1)ccs2
• Canonical SMILES: OCCc1nnn(c1)C1CCN(CC1)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C16H22N6OS/c1-12-15(21-7-9-24-16(21)17-12)11-20-5-2-14(3-6-20)22-10-13(4-8-23)18-19-22/h7,9-10,14,23H,2-6,8,11H2,1H3
• InChIKey: WINWYANVWNXDOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{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: 2-{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: 2-(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: 15.52424
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0228965
• LogD (pH = 7.4): -0.30564457
• Log P: 0.19402036
• 摩尔折射率: 116.2986 cm^3
• 极化性: 35.297962 Å^3
• 极化表面积: 71.48 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: -0.22
• LOG S: -1.84
• 极化表面积: 71.48 Å^2
• 可自由旋转的化学键: 5