4-(1H-imidazol-1-ylmethyl)-1-{[3-(5-methylfuran-2-yl)phenyl]methyl}piperidin-4-ol

• ChemBase编号: 701892
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(oc(cc1)C)c1cc(CN2CCC(Cn3cncc3)(CC2)O)ccc1
• Canonical SMILES: Cc1ccc(o1)c1cccc(c1)CN1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C21H25N3O2/c1-17-5-6-20(26-17)19-4-2-3-18(13-19)14-23-10-7-21(25,8-11-23)15-24-12-9-22-16-24/h2-6,9,12-13,16,25H,7-8,10-11,14-15H2,1H3
• InChIKey: OBHJYHTVKHUAMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-ylmethyl)-1-{[3-(5-methylfuran-2-yl)phenyl]methyl}piperidin-4-ol
• IUPAC传统名: 4-(imidazol-1-ylmethyl)-1-{[3-(5-methylfuran-2-yl)phenyl]methyl}piperidin-4-ol
• 别名: 4-(1H-imidazol-1-ylmethyl)-1-[3-(5-methyl-2-furyl)benzyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.253278
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3146039
• LogD (pH = 7.4): 0.7735284
• Log P: 1.9704311
• 摩尔折射率: 102.8319 cm^3
• 极化性: 40.55514 Å^3
• 极化表面积: 54.43 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: 2.3
• LOG S: -2.72
• 极化表面积: 54.43 Å^2
• 可自由旋转的化学键: 5