[1-(1,3-oxazole-4-carbonyl)piperidin-4-yl]diphenylmethanol

• ChemBase编号: 832864
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: c1(C(=O)N2CCC(C(c3ccccc3)(c3ccccc3)O)CC2)ncoc1
• Canonical SMILES: O=C(c1cocn1)N1CCC(CC1)C(c1ccccc1)(c1ccccc1)O
• InChI: InChI=1S/C22H22N2O3/c25-21(20-15-27-16-23-20)24-13-11-19(12-14-24)22(26,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,15-16,19,26H,11-14H2
• InChIKey: YXNIZTASORSVLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1,3-oxazole-4-carbonyl)piperidin-4-yl]diphenylmethanol
• IUPAC传统名: [1-(1,3-oxazole-4-carbonyl)piperidin-4-yl]diphenylmethanol
• 别名: [1-(1,3-oxazol-4-ylcarbonyl)-4-piperidinyl](diphenyl)methanol

理论计算性质

JChem

• Acid pKa: 13.219018
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6714027
• LogD (pH = 7.4): 2.671402
• Log P: 2.6714027
• 摩尔折射率: 102.7955 cm^3
• 极化性: 39.264305 Å^3
• 极化表面积: 66.57 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: 1
• Log P: 1.66
• LOG S: -3.26
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 4