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

• ChemBase编号: 330948
• 分子式: C28H33N3O3
• 平均质量: 459.57992
• 单一同位素质量: 459.25219193
• SMILES: c1(cc(no1)C(c1ccccc1)c1ccccc1)C(=O)N1CCC(N2CC(CO)CCC2)CC1
• Canonical SMILES: OCC1CCCN(C1)C1CCN(CC1)C(=O)c1onc(c1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C28H33N3O3/c32-20-21-8-7-15-31(19-21)24-13-16-30(17-14-24)28(33)26-18-25(29-34-26)27(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-6,9-12,18,21,24,27,32H,7-8,13-17,19-20H2
• InChIKey: MQWAABLTBTVDSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.431449
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.28272605
• LogD (pH = 7.4): 1.140535
• Log P: 3.045308
• 摩尔折射率: 134.1268 cm^3
• 极化性: 51.039963 Å^3
• 极化表面积: 69.81 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 1.9
• LOG S: -5.77
• 极化表面积: 69.81 Å^2