(3R,4R)-4-(azepan-1-yl)-1-[1-(2-fluorophenyl)piperidin-4-yl]piperidin-3-ol

• ChemBase ID: 732266
• Molecular Formular: C22H34FN3O
• Molecular Mass: 375.5232632
• Monoisotopic Mass: 375.26859094
• SMILES: N1(C[C@H]([C@H](N2CCCCCC2)CC1)O)C1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCCCCC1)C1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C22H34FN3O/c23-19-7-3-4-8-20(19)25-14-9-18(10-15-25)26-16-11-21(22(27)17-26)24-12-5-1-2-6-13-24/h3-4,7-8,18,21-22,27H,1-2,5-6,9-17H2/t21-,22-/m1/s1
• InChIKey: IVKABQZXCHQZMT-FGZHOGPDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-(azepan-1-yl)-1-[1-(2-fluorophenyl)piperidin-4-yl]piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-(azepan-1-yl)-1-[1-(2-fluorophenyl)piperidin-4-yl]piperidin-3-ol
• Synonyms: (3R*,4R*)-4-(1-azepanyl)-1'-(2-fluorophenyl)-1,4'-bipiperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.224318
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3066921
• LogD (pH = 7.4): -0.07448183
• Log P: 2.8822439
• Molar Refractivity: 109.4453 cm^3
• Polarizability: 42.07021 Å^3
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.86
• LOG S: -3.6
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 3