[(3R,4R)-1-(3-chloro-5-fluorobenzoyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 693475
• Molecular Formular: C18H24ClFN2O2
• Molecular Mass: 354.8467632
• Monoisotopic Mass: 354.15103392
• SMILES: N1(C(=O)c2cc(cc(c2)F)Cl)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1cc(F)cc(c1)Cl
• InChI: InChI=1S/C18H24ClFN2O2/c19-16-6-13(7-17(20)8-16)18(24)22-10-14(15(11-22)12-23)9-21-4-2-1-3-5-21/h6-8,14-15,23H,1-5,9-12H2/t14-,15-/m1/s1
• InChIKey: ZYFBLLJARJYGSE-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-1-(3-chloro-5-fluorobenzoyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-1-(3-chloro-5-fluorobenzoyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-1-(3-chloro-5-fluorobenzoyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417324
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.394966
• LogD (pH = 7.4): 0.047751684
• Log P: 1.9225968
• Molar Refractivity: 93.9638 cm^3
• Polarizability: 35.68975 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.26
• LOG S: -2.86
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4