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

• ChemBase编号: 384489
• 分子式: C21H31NO3
• 平均质量: 345.47574
• 单一同位素质量: 345.23039386
• SMILES: N1(C(=O)CCc2ccc(cc2)C)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: Cc1ccc(cc1)CCC(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C21H31NO3/c1-16-3-5-18(6-4-16)7-8-20(23)22-12-11-21(24,17(2)15-22)19-9-13-25-14-10-19/h3-6,17,19,24H,7-15H2,1-2H3/t17-,21+/m1/s1
• InChIKey: WKJMUVRGTSFZCS-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]-3-(4-methylphenyl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
• 别名: (3R*,4R*)-3-methyl-1-[3-(4-methylphenyl)propanoyl]-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): 2.352332
• LogD (pH = 7.4): 2.3523324
• Log P: 2.3523324
• 摩尔折射率: 99.9472 cm^3
• 极化性: 38.93502 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.14
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4