(3S,4R)-4-(hydroxymethyl)-1-[4-(1-phenyl-1H-imidazol-4-yl)benzoyl]piperidin-3-ol

• ChemBase编号: 783803
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: N1(C(=O)c2ccc(c3ncn(c3)c3ccccc3)cc2)C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)C(=O)c1ccc(cc1)c1ncn(c1)c1ccccc1
• InChI: InChI=1S/C22H23N3O3/c26-14-18-10-11-24(13-21(18)27)22(28)17-8-6-16(7-9-17)20-12-25(15-23-20)19-4-2-1-3-5-19/h1-9,12,15,18,21,26-27H,10-11,13-14H2/t18-,21-/m1/s1
• InChIKey: JQCPOSOEWMGRJB-WIYYLYMNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(hydroxymethyl)-1-[4-(1-phenyl-1H-imidazol-4-yl)benzoyl]piperidin-3-ol
• IUPAC传统名: (3S,4R)-4-(hydroxymethyl)-1-[4-(1-phenylimidazol-4-yl)benzoyl]piperidin-3-ol
• 别名: (3S*,4R*)-4-(hydroxymethyl)-1-[4-(1-phenyl-1H-imidazol-4-yl)benzoyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.4344015
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5910765
• LogD (pH = 7.4): 1.8089205
• Log P: 1.8127918
• 摩尔折射率: 117.4474 cm^3
• 极化性: 42.76437 Å^3
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.46
• LOG S: -2.35
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 4