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

• ChemBase编号: 650387
• 分子式: C29H30N2O2
• 平均质量: 438.5607
• 单一同位素质量: 438.23072821
• SMILES: n1c(cc(o1)CC1(CCN(CC(c2ccccc2)c2ccccc2)CC1)O)c1ccccc1
• Canonical SMILES: OC1(CCN(CC1)CC(c1ccccc1)c1ccccc1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C29H30N2O2/c32-29(21-26-20-28(30-33-26)25-14-8-3-9-15-25)16-18-31(19-17-29)22-27(23-10-4-1-5-11-23)24-12-6-2-7-13-24/h1-15,20,27,32H,16-19,21-22H2
• InChIKey: ODWRKDOGRYXMDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-diphenylethyl)-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol
• IUPAC传统名: 1-(2,2-diphenylethyl)-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol
• 别名: 1-(2,2-diphenylethyl)-4-[(3-phenyl-5-isoxazolyl)methyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.293639
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.730967
• LogD (pH = 7.4): 3.1782525
• Log P: 5.045964
• 摩尔折射率: 133.0979 cm^3
• 极化性: 52.525707 Å^3
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.59
• LOG S: -6.62
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 7