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

• ChemBase编号: 618963
• 分子式: C18H22N4OS2
• 平均质量: 374.52348
• 单一同位素质量: 374.12350334
• SMILES: c1(n(ccn1)C)C(C1CCN(Cc2nc(sc2)c2sccc2)CC1)O
• Canonical SMILES: OC(c1nccn1C)C1CCN(CC1)Cc1csc(n1)c1cccs1
• InChI: InChI=1S/C18H22N4OS2/c1-21-9-6-19-17(21)16(23)13-4-7-22(8-5-13)11-14-12-25-18(20-14)15-3-2-10-24-15/h2-3,6,9-10,12-13,16,23H,4-5,7-8,11H2,1H3
• InChIKey: KFUMJBZFQKPSHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-methyl-1H-imidazol-2-yl)(1-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}piperidin-4-yl)methanol
• IUPAC传统名: (1-methylimidazol-2-yl)(1-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}piperidin-4-yl)methanol
• 别名: (1-methyl-1H-imidazol-2-yl)(1-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}-4-piperidinyl)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): 0.60858977
• LogD (pH = 7.4): 2.2078474
• Log P: 2.3502877
• 摩尔折射率: 111.3571 cm^3
• 极化性: 39.53515 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: 5
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.83
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5