[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]diphenylmethanol

• ChemBase编号: 666698
• 分子式: C23H24N2O3
• 平均质量: 376.44826
• 单一同位素质量: 376.17869264
• SMILES: c1(C(=O)N2CCC(C(c3ccccc3)(c3ccccc3)O)CC2)c(nco1)C
• Canonical SMILES: O=C(c1ocnc1C)N1CCC(CC1)C(c1ccccc1)(c1ccccc1)O
• InChI: InChI=1S/C23H24N2O3/c1-17-21(28-16-24-17)22(26)25-14-12-20(13-15-25)23(27,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,16,20,27H,12-15H2,1H3
• InChIKey: ZPNYCFDDFHQSCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]diphenylmethanol
• IUPAC传统名: [1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]diphenylmethanol
• 别名: {1-[(4-methyl-1,3-oxazol-5-yl)carbonyl]-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): 2.3369236
• LogD (pH = 7.4): 2.3369231
• Log P: 2.3369236
• 摩尔折射率: 107.6365 cm^3
• 极化性: 41.029613 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: 1.76
• LOG S: -4.9
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 4