1-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,3-diphenylpiperidine

• ChemBase编号: 833060
• 分子式: C23H26N2O
• 平均质量: 346.46534
• 单一同位素质量: 346.20451346
• SMILES: c1(c(onc1C)C)CN1CC(c2ccccc2)(c2ccccc2)CCC1
• Canonical SMILES: Cc1onc(c1CN1CCCC(C1)(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C23H26N2O/c1-18-22(19(2)26-24-18)16-25-15-9-14-23(17-25,20-10-5-3-6-11-20)21-12-7-4-8-13-21/h3-8,10-13H,9,14-17H2,1-2H3
• InChIKey: QMVGTQHMDIBMNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,3-diphenylpiperidine
• IUPAC传统名: 1-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,3-diphenylpiperidine
• 别名: 1-[(3,5-dimethylisoxazol-4-yl)methyl]-3,3-diphenylpiperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1490223
• LogD (pH = 7.4): 2.583603
• Log P: 4.4710674
• 摩尔折射率: 117.48 cm^3
• 极化性: 40.820477 Å^3
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.45
• LOG S: -4.86
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 4