1-(4-fluorophenyl)-4-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]butan-1-one

• ChemBase编号: 786601
• 分子式: C17H24FNO2
• 平均质量: 293.3763632
• 单一同位素质量: 293.17910723
• SMILES: [C@@]1([C@@H](CN(CC1)CCCC(=O)c1ccc(cc1)F)C)(O)C
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCCN1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C17H24FNO2/c1-13-12-19(11-9-17(13,2)21)10-3-4-16(20)14-5-7-15(18)8-6-14/h5-8,13,21H,3-4,9-12H2,1-2H3/t13-,17+/m1/s1
• InChIKey: OGHXGQJYHWIQKJ-DYVFJYSZSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]butan-1-one
• IUPAC传统名: 1-(4-fluorophenyl)-4-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]butan-1-one
• 别名: 1-(4-fluorophenyl)-4-[(3R*,4S*)-4-hydroxy-3,4-dimethylpiperidin-1-yl]butan-1-one

理论计算性质

JChem

• Acid pKa: 14.709058
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.84771675
• LogD (pH = 7.4): 0.86131626
• Log P: 2.1687276
• 摩尔折射率: 82.3395 cm^3
• 极化性: 31.708515 Å^3
• 极化表面积: 40.54 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: 2.13
• LOG S: -2.15
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5