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

• ChemBase编号: 437923
• 分子式: C18H27NO4
• 平均质量: 321.41128
• 单一同位素质量: 321.19400835
• SMILES: N1(C(=O)COCCOC)C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: COCCOCC(=O)N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O
• InChI: InChI=1S/C18H27NO4/c1-18(21)8-9-19(17(20)14-23-11-10-22-2)13-16(18)12-15-6-4-3-5-7-15/h3-7,16,21H,8-14H2,1-2H3/t16-,18+/m0/s1
• InChIKey: KIFDZPQONUAHJS-FUHWJXTLSA-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-(2-methoxyethoxy)ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-(2-methoxyethoxy)ethanone
• 别名: (3S*,4R*)-3-benzyl-1-[(2-methoxyethoxy)acetyl]-4-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.696475
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8522992
• LogD (pH = 7.4): 0.8522992
• Log P: 0.8522992
• 摩尔折射率: 89.2311 cm^3
• 极化性: 34.91614 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.92
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7