1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-4-phenylbutan-1-one

• ChemBase编号: 520741
• 分子式: C21H31NO3
• 平均质量: 345.47574
• 单一同位素质量: 345.23039386
• SMILES: N1(C(=O)CCCc2ccccc2)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)CCCc1ccccc1
• InChI: InChI=1S/C21H31NO3/c1-17-16-22(13-12-21(17,24)19-10-14-25-15-11-19)20(23)9-5-8-18-6-3-2-4-7-18/h2-4,6-7,17,19,24H,5,8-16H2,1H3/t17-,21+/m1/s1
• InChIKey: ZSFICEISKBJIMT-UTKZUKDTSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-4-phenylbutan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-4-phenylbutan-1-one
• 别名: (3R*,4R*)-3-methyl-1-(4-phenylbutanoyl)-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.271402
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2834795
• LogD (pH = 7.4): 2.2834797
• Log P: 2.2834797
• 摩尔折射率: 99.507 cm^3
• 极化性: 39.012638 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.08
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5