diphenyl({1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl})methanol

• ChemBase编号: 732734
• 分子式: C27H27N3O2
• 平均质量: 425.52218
• 单一同位素质量: 425.21032712
• SMILES: n1c(noc1CN1CCC(C(c2ccccc2)(c2ccccc2)O)CC1)c1ccccc1
• Canonical SMILES: OC(c1ccccc1)(c1ccccc1)C1CCN(CC1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C27H27N3O2/c31-27(22-12-6-2-7-13-22,23-14-8-3-9-15-23)24-16-18-30(19-17-24)20-25-28-26(29-32-25)21-10-4-1-5-11-21/h1-15,24,31H,16-20H2
• InChIKey: KMHWTKOGRWQJEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diphenyl({1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl})methanol
• IUPAC传统名: diphenyl({1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl})methanol
• 别名: diphenyl{1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 13.219061
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.42021
• LogD (pH = 7.4): 4.956439
• Log P: 5.201607
• 摩尔折射率: 137.4832 cm^3
• 极化性: 49.230656 Å^3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.24
• LOG S: -5.55
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 6