(3S,4R)-3-benzyl-1-[(5-ethylpyridin-2-yl)methyl]-4-methylpiperidin-4-ol

• ChemBase编号: 558518
• 分子式: C21H28N2O
• 平均质量: 324.45982
• 单一同位素质量: 324.22016353
• SMILES: [C@H]1([C@@](CCN(C1)Cc1ncc(cc1)CC)(O)C)Cc1ccccc1
• Canonical SMILES: CCc1ccc(nc1)CN1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O
• InChI: InChI=1S/C21H28N2O/c1-3-17-9-10-20(22-14-17)16-23-12-11-21(2,24)19(15-23)13-18-7-5-4-6-8-18/h4-10,14,19,24H,3,11-13,15-16H2,1-2H3/t19-,21+/m0/s1
• InChIKey: LWWHIROOSIVSQM-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-benzyl-1-[(5-ethylpyridin-2-yl)methyl]-4-methylpiperidin-4-ol
• IUPAC传统名: (3S,4R)-3-benzyl-1-[(5-ethylpyridin-2-yl)methyl]-4-methylpiperidin-4-ol
• 别名: (3S*,4R*)-3-benzyl-1-[(5-ethylpyridin-2-yl)methyl]-4-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.698131
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9325966
• LogD (pH = 7.4): 2.6947095
• Log P: 3.3927646
• 摩尔折射率: 99.0387 cm^3
• 极化性: 38.73578 Å^3
• 极化表面积: 36.36 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: 3.02
• LOG S: -1.84
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 5