(2R)-2-hydroxy-2-phenyl-1-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 716639
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: n1(c(ncc1)C1CCN(C(=O)[C@@H](c2ccccc2)O)CC1)Cc1ccncc1
• Canonical SMILES: O[C@@H](C(=O)N1CCC(CC1)c1nccn1Cc1ccncc1)c1ccccc1
• InChI: InChI=1S/C22H24N4O2/c27-20(18-4-2-1-3-5-18)22(28)25-13-8-19(9-14-25)21-24-12-15-26(21)16-17-6-10-23-11-7-17/h1-7,10-12,15,19-20,27H,8-9,13-14,16H2/t20-/m1/s1
• InChIKey: TXPQUPZUPVPMQP-HXUWFJFHSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-hydroxy-2-phenyl-1-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: (2R)-2-hydroxy-2-phenyl-1-{4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: (1R)-2-oxo-1-phenyl-2-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 12.451613
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6113402
• LogD (pH = 7.4): 1.5077277
• Log P: 1.5410188
• 摩尔折射率: 106.8635 cm^3
• 极化性: 41.17347 Å^3
• 极化表面积: 71.25 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: 1.25
• LOG S: -1.71
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5