(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[2-(methylamino)pyridine-4-carbonyl]piperidin-3-ol

• ChemBase ID: 611768
• Molecular Formular: C22H28FN5O2
• Molecular Mass: 413.4884232
• Monoisotopic Mass: 413.22270338
• SMILES: N1(C(=O)c2cc(ncc2)NC)C[C@H]([C@H](N2CCN(c3c(F)cccc3)CC2)CC1)O
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CC[C@H]([C@@H](C1)O)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C22H28FN5O2/c1-24-21-14-16(6-8-25-21)22(30)28-9-7-19(20(29)15-28)27-12-10-26(11-13-27)18-5-3-2-4-17(18)23/h2-6,8,14,19-20,29H,7,9-13,15H2,1H3,(H,24,25)/t19-,20-/m1/s1
• InChIKey: FCGMVQXXUPNQCM-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[2-(methylamino)pyridine-4-carbonyl]piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[2-(methylamino)pyridine-4-carbonyl]piperidin-3-ol
• Synonyms: (3R*,4R*)-4-[4-(2-fluorophenyl)-1-piperazinyl]-1-[2-(methylamino)isonicotinoyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.204251
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.5413012
• LogD (pH = 7.4): 1.0842792
• Log P: 1.3382547
• Molar Refractivity: 116.5934 cm^3
• Polarizability: 42.928516 Å^3
• Polar Surface Area: 71.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.5
• LOG S: -4.04
• Polar Surface Area: 71.94 Å^2
• Rotatable Bonds: 3