4-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2,2-diphenylbutanenitrile

• ChemBase编号: 508001
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: C(C#N)(CCN1CCC(CC1)(O)CO)(c1ccccc1)c1ccccc1
• Canonical SMILES: OCC1(O)CCN(CC1)CCC(c1ccccc1)(c1ccccc1)C#N
• InChI: InChI=1S/C22H26N2O2/c23-17-22(19-7-3-1-4-8-19,20-9-5-2-6-10-20)13-16-24-14-11-21(26,18-25)12-15-24/h1-10,25-26H,11-16,18H2
• InChIKey: HZRZMYHKHPRQAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2,2-diphenylbutanenitrile
• IUPAC传统名: 4-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2,2-diphenylbutanenitrile
• 别名: 4-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2,2-diphenylbutanenitrile

理论计算性质

JChem

• Acid pKa: 13.807719
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.47586742
• LogD (pH = 7.4): 1.2982429
• Log P: 2.1701105
• 摩尔折射率: 114.1725 cm^3
• 极化性: 40.2197 Å^3
• 极化表面积: 67.49 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: 2
• Log P: 2.4
• LOG S: -3.06
• 极化表面积: 67.49 Å^2
• 可自由旋转的化学键: 6