(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(5-methyl-1H-indazole-3-carbonyl)piperidin-3-ol

• ChemBase ID: 560379
• Molecular Formular: C24H28FN5O2
• Molecular Mass: 437.5098232
• Monoisotopic Mass: 437.22270338
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)N1C[C@H]([C@H](N2CCN(c3c(F)cccc3)CC2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)C(=O)c1n[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C24H28FN5O2/c1-16-6-7-19-17(14-16)23(27-26-19)24(32)30-9-8-21(22(31)15-30)29-12-10-28(11-13-29)20-5-3-2-4-18(20)25/h2-7,14,21-22,31H,8-13,15H2,1H3,(H,26,27)/t21-,22-/m1/s1
• InChIKey: ZCXOOGIROAIMMB-FGZHOGPDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(5-methyl-1H-indazole-3-carbonyl)piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(5-methyl-1H-indazole-3-carbonyl)piperidin-3-ol
• Synonyms: (3R*,4R*)-4-[4-(2-fluorophenyl)-1-piperazinyl]-1-[(5-methyl-1H-indazol-3-yl)carbonyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.386906
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9646472
• LogD (pH = 7.4): 2.4797761
• Log P: 2.711025
• Molar Refractivity: 122.9273 cm^3
• Polarizability: 46.900978 Å^3
• Polar Surface Area: 75.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.67
• LOG S: -5.0
• Polar Surface Area: 75.7 Å^2
• Rotatable Bonds: 3