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

• ChemBase编号: 674408
• 分子式: C21H25NO2
• 平均质量: 323.4287
• 单一同位素质量: 323.18852905
• SMILES: N1(C(=O)Cc2ccccc2)C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O)Cc1ccccc1
• InChI: InChI=1S/C21H25NO2/c1-21(24)12-13-22(20(23)15-18-10-6-3-7-11-18)16-19(21)14-17-8-4-2-5-9-17/h2-11,19,24H,12-16H2,1H3/t19-,21+/m0/s1
• InChIKey: FSKDCRCYQFMFHR-PZJWPPBQSA-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-phenylethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-phenylethanone
• 别名: (3S*,4R*)-3-benzyl-4-methyl-1-(phenylacetyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.696482
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.907736
• LogD (pH = 7.4): 2.907736
• Log P: 2.907736
• 摩尔折射率: 96.4561 cm^3
• 极化性: 37.61058 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 3.54
• LOG S: -4.58
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4