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

• ChemBase编号: 515696
• 分子式: C18H26FNO2
• 平均质量: 307.4029432
• 单一同位素质量: 307.1947573
• SMILES: C1([C@](CCN(C1)CCCC(=O)c1ccc(cc1)F)(O)C)(C)C
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCCN1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C18H26FNO2/c1-17(2)13-20(12-10-18(17,3)22)11-4-5-16(21)14-6-8-15(19)9-7-14/h6-9,22H,4-5,10-13H2,1-3H3/t18-/m0/s1
• InChIKey: XEKMZICFSYKANX-SFHVURJKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.500032
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.258471
• LogD (pH = 7.4): 1.4824476
• Log P: 2.6610792
• 摩尔折射率: 86.6824 cm^3
• 极化性: 33.547504 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: 2.67
• LOG S: -2.71
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5