{1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl}diphenylmethanol

• ChemBase编号: 459232
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: n1c(coc1C)CN1CCC(C(c2ccccc2)(c2ccccc2)O)CC1
• Canonical SMILES: Cc1occ(n1)CN1CCC(CC1)C(c1ccccc1)(c1ccccc1)O
• InChI: InChI=1S/C23H26N2O2/c1-18-24-22(17-27-18)16-25-14-12-21(13-15-25)23(26,19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-11,17,21,26H,12-16H2,1H3
• InChIKey: QAFJRECKGRSUQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl}diphenylmethanol
• IUPAC传统名: {1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl}diphenylmethanol
• 别名: {1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-piperidinyl}(diphenyl)methanol

理论计算性质

JChem

• Acid pKa: 13.219061
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5170532
• LogD (pH = 7.4): 2.9532533
• Log P: 3.1334934
• 摩尔折射率: 106.7569 cm^3
• 极化性: 41.565426 Å^3
• 极化表面积: 49.5 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: 3.01
• LOG S: -3.4
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 5