N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-9H-fluorene-9-carboxamide

• ChemBase ID: 459819
• Molecular Formular: C20H22N2O2
• Molecular Mass: 322.40088
• Monoisotopic Mass: 322.16812795
• SMILES: c12C(c3c(c1cccc2)cccc3)C(=O)NC[C@H]1[C@H](O)CNCC1
• Canonical SMILES: O=C(C1c2ccccc2c2c1cccc2)NC[C@@H]1CCNC[C@H]1O
• InChI: InChI=1S/C20H22N2O2/c23-18-12-21-10-9-13(18)11-22-20(24)19-16-7-3-1-5-14(16)15-6-2-4-8-17(15)19/h1-8,13,18-19,21,23H,9-12H2,(H,22,24)/t13-,18+/m0/s1
• InChIKey: WMPBTWLMIQDTFJ-SCLBCKFNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-9H-fluorene-9-carboxamide
• IUPAC Traditional name: N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-9H-fluorene-9-carboxamide
• Synonyms: N-{[(3S*,4S*)-3-hydroxypiperidin-4-yl]methyl}-9H-fluorene-9-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.352361
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.7108151
• LogD (pH = 7.4): -0.554748
• Log P: 1.4495094
• Molar Refractivity: 94.0693 cm^3
• Polarizability: 37.929005 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.42
• LOG S: -3.87
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 3