1-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-3-phenoxypropan-1-one

• ChemBase编号: 722213
• 分子式: C17H25NO3
• 平均质量: 291.3853
• 单一同位素质量: 291.18344367
• SMILES: N1(C(=O)CCOc2ccccc2)C[C@@H]([C@@](CC1)(O)C)CC
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)C(=O)CCOc1ccccc1
• InChI: InChI=1S/C17H25NO3/c1-3-14-13-18(11-10-17(14,2)20)16(19)9-12-21-15-7-5-4-6-8-15/h4-8,14,20H,3,9-13H2,1-2H3/t14-,17+/m0/s1
• InChIKey: NMFMQIDARJWJGM-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-3-phenoxypropan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-3-phenoxypropan-1-one
• 别名: (3S*,4R*)-3-ethyl-4-methyl-1-(3-phenoxypropanoyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.7081175
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6935085
• LogD (pH = 7.4): 1.6935086
• Log P: 1.6935086
• 摩尔折射率: 82.3007 cm^3
• 极化性: 32.36058 Å^3
• 极化表面积: 49.77 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: 2.69
• LOG S: -3.62
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5