(4S)-1-phenyl-7-(pyridin-3-yl)heptan-4-yl (2S)-1-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate

• ChemBase ID: 2599
• Molecular Formular: C35H42F2N2O6
• Molecular Mass: 624.7145864
• Monoisotopic Mass: 624.30109351
• SMILES: COc1cc(cc(OC)c1OC)C(F)(F)C(=O)N1CCCC[C@H]1C(=O)O[C@@H](CCCc1ccccc1)CCCc1cnccc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCCc1cccnc1)CCCc1ccccc1)(F)F
• InChI: InChI=1S/C35H42F2N2O6/c1-42-30-22-27(23-31(43-2)32(30)44-3)35(36,37)34(41)39-21-8-7-19-29(39)33(40)45-28(17-9-14-25-12-5-4-6-13-25)18-10-15-26-16-11-20-38-24-26/h4-6,11-13,16,20,22-24,28-29H,7-10,14-15,17-19,21H2,1-3H3/t28-,29-/m0/s1
• InChIKey: NBYCDVVSYOMFMS-VMPREFPWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-1-phenyl-7-(pyridin-3-yl)heptan-4-yl (2S)-1-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
• IUPAC Traditional name: danshensu
• Synonyms: FKB-001

Database IDs

• PubChem SID: 160966048; 46508860
• PubChem CID: 446414

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 6.5960107
• LogD (pH = 7.4): 6.8736553
• Log P: 6.8792357
• Molar Refractivity: 165.8831 cm^3
• Polarizability: 64.31434 Å^3
• Polar Surface Area: 87.19 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 6.0
• LOG S: -6.33
• Solubility (Water): 2.95e-04 g/l

DETAILS

DrugBank - DB02888

Drug information: experimental