{1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}(thiophen-2-yl)methanol

• ChemBase编号: 748316
• 分子式: C17H25N3OS
• 平均质量: 319.4649
• 单一同位素质量: 319.17183344
• SMILES: c1([nH]c(nc1C)CC)CN1CCC(C(c2sccc2)O)CC1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCC(CC1)C(c1cccs1)O)C
• InChI: InChI=1S/C17H25N3OS/c1-3-16-18-12(2)14(19-16)11-20-8-6-13(7-9-20)17(21)15-5-4-10-22-15/h4-5,10,13,17,21H,3,6-9,11H2,1-2H3,(H,18,19)
• InChIKey: ZDVLBKVDBKBTLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}(thiophen-2-yl)methanol
• IUPAC传统名: {1-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]piperidin-4-yl}(thiophen-2-yl)methanol
• 别名: {1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}(2-thienyl)methanol

理论计算性质

JChem

• Acid pKa: 13.728423
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.45333472
• LogD (pH = 7.4): 1.651397
• Log P: 2.1469264
• 摩尔折射率: 90.8071 cm^3
• 极化性: 35.0615 Å^3
• 极化表面积: 52.15 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: 3
• 质子供体: 2
• Log P: 2.3
• LOG S: -2.49
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 5