4-(1H-imidazol-1-ylmethyl)-1-(5-methyl-1-benzofuran-2-carbonyl)piperidin-4-ol

• ChemBase编号: 317790
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1(C(=O)N2CCC(CC2)(Cn2cncc2)O)oc2c(c1)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)cc(o2)C(=O)N1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C19H21N3O3/c1-14-2-3-16-15(10-14)11-17(25-16)18(23)22-7-4-19(24,5-8-22)12-21-9-6-20-13-21/h2-3,6,9-11,13,24H,4-5,7-8,12H2,1H3
• InChIKey: PBZDGKQDVJYITC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-ylmethyl)-1-(5-methyl-1-benzofuran-2-carbonyl)piperidin-4-ol
• IUPAC传统名: 4-(imidazol-1-ylmethyl)-1-(5-methyl-1-benzofuran-2-carbonyl)piperidin-4-ol
• 别名: 4-(1H-imidazol-1-ylmethyl)-1-[(5-methyl-1-benzofuran-2-yl)carbonyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.2515745
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.48227105
• LogD (pH = 7.4): 0.946762
• Log P: 1.0125394
• 摩尔折射率: 94.244 cm^3
• 极化性: 36.5783 Å^3
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.26
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 3