7-chloro-1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-9H-fluoren-9-one

• ChemBase ID: 570415
• Molecular Formular: C24H26ClN3O3
• Molecular Mass: 439.93454
• Monoisotopic Mass: 439.16626939
• SMILES: c12C(=O)c3c(c2cccc1C(=O)N1C[C@H]([C@H](N2CCN(CC2)C)CC1)O)ccc(c3)Cl
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@H]1O)C(=O)c1cccc2c1C(=O)c1c2ccc(c1)Cl
• InChI: InChI=1S/C24H26ClN3O3/c1-26-9-11-27(12-10-26)20-7-8-28(14-21(20)29)24(31)18-4-2-3-17-16-6-5-15(25)13-19(16)23(30)22(17)18/h2-6,13,20-21,29H,7-12,14H2,1H3/t20-,21-/m1/s1
• InChIKey: HKBSZSZVILXZNH-NHCUHLMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-9H-fluoren-9-one
• IUPAC Traditional name: 7-chloro-1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]fluoren-9-one
• Synonyms: 7-chloro-1-{[(3R*,4R*)-3-hydroxy-4-(4-methyl-1-piperazinyl)-1-piperidinyl]carbonyl}-9H-fluoren-9-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.204252
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.21435201
• LogD (pH = 7.4): 1.541886
• Log P: 2.1922464
• Molar Refractivity: 121.9866 cm^3
• Polarizability: 47.931213 Å^3
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.41
• LOG S: -2.76
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 2