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

• ChemBase ID: 706976
• Molecular Formular: C15H21ClFNO
• Molecular Mass: 285.7847432
• Monoisotopic Mass: 285.1295702
• SMILES: C1([C@](CCN(C1)Cc1cc(c(cc1)Cl)F)(O)C)(C)C
• Canonical SMILES: Clc1ccc(cc1F)CN1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C15H21ClFNO/c1-14(2)10-18(7-6-15(14,3)19)9-11-4-5-12(16)13(17)8-11/h4-5,8,19H,6-7,9-10H2,1-3H3/t15-/m0/s1
• InChIKey: MJPHCCVWCIJSKG-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-1-[(4-chloro-3-fluorophenyl)methyl]-3,3,4-trimethylpiperidin-4-ol
• IUPAC Traditional name: (4S)-1-[(4-chloro-3-fluorophenyl)methyl]-3,3,4-trimethylpiperidin-4-ol
• Synonyms: (4S*)-1-(4-chloro-3-fluorobenzyl)-3,3,4-trimethylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.5055485
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3496528
• LogD (pH = 7.4): 2.9373174
• Log P: 3.2317007
• Molar Refractivity: 76.7437 cm^3
• Polarizability: 29.872414 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.24
• LOG S: -3.04
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2