1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-2-(2H-indazol-2-yl)ethan-1-one

• ChemBase ID: 694763
• Molecular Formular: C24H28FN5O2
• Molecular Mass: 437.5098232
• Monoisotopic Mass: 437.22270338
• SMILES: n1(nc2c(c1)cccc2)CC(=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)Cn1cc2c(n1)cccc2
• InChI: InChI=1S/C24H28FN5O2/c25-19-6-2-4-8-21(19)27-11-13-28(14-12-27)22-9-10-29(16-23(22)31)24(32)17-30-15-18-5-1-3-7-20(18)26-30/h1-8,15,22-23,31H,9-14,16-17H2/t22-,23-/m1/s1
• InChIKey: SSGBILXLYYRZFJ-DHIUTWEWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-2-(2H-indazol-2-yl)ethan-1-one
• IUPAC Traditional name: 1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-2-(indazol-2-yl)ethanone
• Synonyms: (3R*,4R*)-4-[4-(2-fluorophenyl)-1-piperazinyl]-1-(2H-indazol-2-ylacetyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.204784
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.28627893
• LogD (pH = 7.4): 1.8455431
• Log P: 2.112279
• Molar Refractivity: 132.053 cm^3
• Polarizability: 47.187283 Å^3
• Polar Surface Area: 64.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.52
• LOG S: -3.86
• Polar Surface Area: 64.84 Å^2
• Rotatable Bonds: 4