3-{[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]methyl}benzonitrile

• ChemBase编号: 475660
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: N1(C[C@H]([C@@](CC1)(CCOC)O)C)Cc1cc(C#N)ccc1
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1cccc(c1)C#N
• InChI: InChI=1S/C17H24N2O2/c1-14-12-19(8-6-17(14,20)7-9-21-2)13-16-5-3-4-15(10-16)11-18/h3-5,10,14,20H,6-9,12-13H2,1-2H3/t14-,17-/m1/s1
• InChIKey: BRIUTZRVODFLEH-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]methyl}benzonitrile
• IUPAC传统名: 3-{[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]methyl}benzonitrile
• 别名: 3-{[(3R*,4R*)-4-hydroxy-4-(2-methoxyethyl)-3-methyl-1-piperidinyl]methyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 14.405619
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2708821
• LogD (pH = 7.4): 0.49597442
• Log P: 1.5048748
• 摩尔折射率: 84.2615 cm^3
• 极化性: 32.679573 Å^3
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.84
• LOG S: -1.28
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 5