1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-(4-hydroxyphenyl)ethan-1-one

• ChemBase编号: 817430
• 分子式: C21H25NO3
• 平均质量: 339.4281
• 单一同位素质量: 339.18344367
• SMILES: N1(C(=O)Cc2ccc(cc2)O)C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: Oc1ccc(cc1)CC(=O)N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O
• InChI: InChI=1S/C21H25NO3/c1-21(25)11-12-22(15-18(21)13-16-5-3-2-4-6-16)20(24)14-17-7-9-19(23)10-8-17/h2-10,18,23,25H,11-15H2,1H3/t18-,21+/m0/s1
• InChIKey: VPIPSVWQDBKZDQ-GHTZIAJQSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-(4-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-(4-hydroxyphenyl)ethanone
• 别名: (3S*,4R*)-3-benzyl-1-[(4-hydroxyphenyl)acetyl]-4-methyl-4-piperidinol

理论计算性质

JChem

• 摩尔折射率: 98.437 cm^3
• 极化性: 38.19785 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.497336
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6041272
• LogD (pH = 7.4): 2.6007338
• Log P: 2.6041708

Provided by Chembridge

• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2
• Log P: 2.8
• LOG S: -3.49