3-{[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]methyl}benzonitrile

• ChemBase编号: 325209
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: [C@]1([C@@H](CN(CC1)Cc1cc(C#N)ccc1)C)(C1CCOCC1)O
• Canonical SMILES: N#Cc1cccc(c1)CN1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C19H26N2O2/c1-15-13-21(14-17-4-2-3-16(11-17)12-20)8-7-19(15,22)18-5-9-23-10-6-18/h2-4,11,15,18,22H,5-10,13-14H2,1H3/t15-,19+/m1/s1
• InChIKey: SELSCJUZONJNQP-BEFAXECRSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]methyl}benzonitrile
• IUPAC传统名: 3-{[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]methyl}benzonitrile
• 别名: 3-{[(3R*,4R*)-4-hydroxy-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-1-piperidinyl]methyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 14.273054
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9481316
• LogD (pH = 7.4): 0.8058318
• Log P: 1.9136775
• 摩尔折射率: 91.6461 cm^3
• 极化性: 35.63458 Å^3
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -1.84
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 3