2-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidine-1-carbonyl]benzonitrile

• ChemBase编号: 491278
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: N1(C(=O)c2c(C#N)cccc2)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)c1ccccc1C#N
• InChI: InChI=1S/C17H22N2O3/c1-13-12-19(9-7-17(13,21)8-10-22-2)16(20)15-6-4-3-5-14(15)11-18/h3-6,13,21H,7-10,12H2,1-2H3/t13-,17-/m1/s1
• InChIKey: FIKGETCSHOUXIE-CXAGYDPISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4039345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.86147046
• LogD (pH = 7.4): 0.86147046
• Log P: 0.8614705
• 摩尔折射率: 84.5906 cm^3
• 极化性: 32.160625 Å^3
• 极化表面积: 73.56 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: 4
• 质子供体: 1
• Log P: -0.31
• LOG S: -2.72
• 极化表面积: 73.56 Å^2
• 可自由旋转的化学键: 4