{1-[3-(diphenylmethyl)-1,2-oxazole-5-carbonyl]piperidin-4-yl}(thiophen-2-yl)methanol

• ChemBase编号: 557365
• 分子式: C27H26N2O3S
• 平均质量: 458.57194
• 单一同位素质量: 458.1664137
• SMILES: c1(cc(no1)C(c1ccccc1)c1ccccc1)C(=O)N1CCC(C(c2sccc2)O)CC1
• Canonical SMILES: O=C(c1onc(c1)C(c1ccccc1)c1ccccc1)N1CCC(CC1)C(c1cccs1)O
• InChI: InChI=1S/C27H26N2O3S/c30-26(24-12-7-17-33-24)21-13-15-29(16-14-21)27(31)23-18-22(28-32-23)25(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-12,17-18,21,25-26,30H,13-16H2
• InChIKey: VZXVRPIOGNRBHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[3-(diphenylmethyl)-1,2-oxazole-5-carbonyl]piperidin-4-yl}(thiophen-2-yl)methanol
• IUPAC传统名: {1-[3-(diphenylmethyl)-1,2-oxazole-5-carbonyl]piperidin-4-yl}(thiophen-2-yl)methanol
• 别名: (1-{[3-(diphenylmethyl)-5-isoxazolyl]carbonyl}-4-piperidinyl)(2-thienyl)methanol

理论计算性质

JChem

• Acid pKa: 13.816727
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.6740665
• LogD (pH = 7.4): 4.6740665
• Log P: 4.674067
• 摩尔折射率: 129.9472 cm^3
• 极化性: 49.278934 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.63
• LOG S: -7.17
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 6