(3S,4R)-3-benzyl-1-[(6-ethoxypyridin-3-yl)methyl]-4-methylpiperidin-4-ol

• ChemBase编号: 388932
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: [C@H]1([C@@](CCN(C1)Cc1cnc(cc1)OCC)(O)C)Cc1ccccc1
• Canonical SMILES: CCOc1ccc(cn1)CN1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O
• InChI: InChI=1S/C21H28N2O2/c1-3-25-20-10-9-18(14-22-20)15-23-12-11-21(2,24)19(16-23)13-17-7-5-4-6-8-17/h4-10,14,19,24H,3,11-13,15-16H2,1-2H3/t19-,21+/m0/s1
• InChIKey: UBKDMUHLFXFYLC-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-benzyl-1-[(6-ethoxypyridin-3-yl)methyl]-4-methylpiperidin-4-ol
• IUPAC传统名: (3S,4R)-3-benzyl-1-[(6-ethoxypyridin-3-yl)methyl]-4-methylpiperidin-4-ol
• 别名: (3S*,4R*)-3-benzyl-1-[(6-ethoxypyridin-3-yl)methyl]-4-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.698133
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2740285
• LogD (pH = 7.4): 2.0257964
• Log P: 3.1468968
• 摩尔折射率: 101.444 cm^3
• 极化性: 39.46894 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.16
• LOG S: -3.37
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 6