1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-4-phenylbutan-1-one

• ChemBase编号: 684011
• 分子式: C19H29NO3
• 平均质量: 319.43846
• 单一同位素质量: 319.21474379
• SMILES: N1(C(=O)CCCc2ccccc2)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)CCCc1ccccc1
• InChI: InChI=1S/C19H29NO3/c1-16-15-20(13-11-19(16,22)12-14-23-2)18(21)10-6-9-17-7-4-3-5-8-17/h3-5,7-8,16,22H,6,9-15H2,1-2H3/t16-,19-/m1/s1
• InChIKey: FPJFCVILBMDJFU-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-4-phenylbutan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-4-phenylbutan-1-one
• 别名: (3R*,4R*)-4-(2-methoxyethyl)-3-methyl-1-(4-phenylbutanoyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.403968
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8746767
• LogD (pH = 7.4): 1.8746771
• Log P: 1.8746771
• 摩尔折射率: 92.1224 cm^3
• 极化性: 36.057823 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.52
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7