(1-methyl-1H-imidazol-2-yl)({1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidin-4-yl})methanol

• ChemBase编号: 545047
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: c1(n(ccn1)C)C(C1CCN(Cc2nc(cs2)c2ccccc2)CC1)O
• Canonical SMILES: OC(c1nccn1C)C1CCN(CC1)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C20H24N4OS/c1-23-12-9-21-20(23)19(25)16-7-10-24(11-8-16)13-18-22-17(14-26-18)15-5-3-2-4-6-15/h2-6,9,12,14,16,19,25H,7-8,10-11,13H2,1H3
• InChIKey: AOFOZSOBXCWFAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-methyl-1H-imidazol-2-yl)({1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidin-4-yl})methanol
• IUPAC传统名: (1-methylimidazol-2-yl)({1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidin-4-yl})methanol
• 别名: (1-methyl-1H-imidazol-2-yl){1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidin-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 13.328707
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.37285867
• LogD (pH = 7.4): 2.241792
• Log P: 2.5731397
• 摩尔折射率: 103.979 cm^3
• 极化性: 41.52807 Å^3
• 极化表面积: 54.18 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: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -3.34
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5