2-phenyl-1-{1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl}ethan-1-ol

• ChemBase编号: 569670
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: n1c(cc(o1)CN1CCC(C(Cc2ccccc2)O)CC1)c1ccccc1
• Canonical SMILES: OC(C1CCN(CC1)Cc1onc(c1)c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C23H26N2O2/c26-23(15-18-7-3-1-4-8-18)20-11-13-25(14-12-20)17-21-16-22(24-27-21)19-9-5-2-6-10-19/h1-10,16,20,23,26H,11-15,17H2
• InChIKey: HGOGSNPQJMMZNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-1-{1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl}ethan-1-ol
• IUPAC传统名: 2-phenyl-1-{1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl}ethanol
• 别名: 2-phenyl-1-{1-[(3-phenyl-5-isoxazolyl)methyl]-4-piperidinyl}ethanol

理论计算性质

JChem

• Acid pKa: 14.834516
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4324331
• LogD (pH = 7.4): 3.206501
• Log P: 4.0838265
• 摩尔折射率: 108.2645 cm^3
• 极化性: 42.973557 Å^3
• 极化表面积: 49.5 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: 2.94
• LOG S: -3.35
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 6