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

• ChemBase编号: 356072
• 分子式: C27H28N4O2
• 平均质量: 440.53682
• 单一同位素质量: 440.22122616
• SMILES: c1(nc(on1)CN1CCC(C(c2cnccc2)O)CC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: OC(c1cccnc1)C1CCN(CC1)Cc1onc(n1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H28N4O2/c32-26(23-12-7-15-28-18-23)22-13-16-31(17-14-22)19-24-29-27(30-33-24)25(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-12,15,18,22,25-26,32H,13-14,16-17,19H2
• InChIKey: SDNVSIFOXRTLNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 129.2278 cm^3
• 极化性: 49.376945 Å^3
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.983986
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0033114
• LogD (pH = 7.4): 4.153249
• Log P: 4.226349

Provided by Chembridge

• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.91