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

• ChemBase编号: 660841
• 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)Cc1ccc(C#N)cc1
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1ccc(cc1)C#N
• InChI: InChI=1S/C17H24N2O2/c1-14-12-19(9-7-17(14,20)8-10-21-2)13-16-5-3-15(11-18)4-6-16/h3-6,14,20H,7-10,12-13H2,1-2H3/t14-,17-/m1/s1
• InChIKey: NAPVJMZQDJPBLC-RHSMWYFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.40562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3566701
• LogD (pH = 7.4): 0.39734435
• Log P: 1.5048748
• 摩尔折射率: 84.2615 cm^3
• 极化性: 32.67952 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