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

• ChemBase编号: 318326
• 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(c2ncccc2)O)CC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: OC(c1ccccn1)C1CCN(CC1)Cc1onc(n1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H28N4O2/c32-26(23-13-7-8-16-28-23)22-14-17-31(18-15-22)19-24-29-27(30-33-24)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-13,16,22,25-26,32H,14-15,17-19H2
• InChIKey: SIGFGBAKBXSJBR-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-2-yl)methanol
• IUPAC传统名: (1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)(pyridin-2-yl)methanol
• 别名: (1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-piperidinyl)(2-pyridinyl)methanol

理论计算性质

JChem

• Acid pKa: 13.5520525
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.332438
• LogD (pH = 7.4): 4.434562
• Log P: 4.4994607
• 摩尔折射率: 128.7807 cm^3
• 极化性: 49.37816 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.48
• LOG S: -5.11
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 7