(4S)-1-[(3-chloro-4-fluorophenyl)methyl]-3,3,4-trimethylpiperidin-4-ol

• ChemBase编号: 347475
• 分子式: C15H21ClFNO
• 平均质量: 285.7847432
• 单一同位素质量: 285.1295702
• SMILES: C1([C@](CCN(C1)Cc1cc(c(cc1)F)Cl)(O)C)(C)C
• Canonical SMILES: Fc1ccc(cc1Cl)CN1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C15H21ClFNO/c1-14(2)10-18(7-6-15(14,3)19)9-11-4-5-13(17)12(16)8-11/h4-5,8,19H,6-7,9-10H2,1-3H3/t15-/m0/s1
• InChIKey: PLWABZOMKUHBLY-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-[(3-chloro-4-fluorophenyl)methyl]-3,3,4-trimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-[(3-chloro-4-fluorophenyl)methyl]-3,3,4-trimethylpiperidin-4-ol
• 别名: (4S*)-1-(3-chloro-4-fluorobenzyl)-3,3,4-trimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.5055485
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3004706
• LogD (pH = 7.4): 2.911427
• Log P: 3.2317007
• 摩尔折射率: 76.7437 cm^3
• 极化性: 29.872982 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.24
• LOG S: -3.04
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 2