(3R,4R)-4-cyclopropyl-N-[(3-fluorophenyl)methyl]-4-hydroxy-3-methylpiperidine-1-carboxamide

• ChemBase ID: 730513
• Molecular Formular: C17H23FN2O2
• Molecular Mass: 306.3751232
• Monoisotopic Mass: 306.17435621
• SMILES: N1(C(=O)NCc2cc(F)ccc2)C[C@H]([C@](C2CC2)(CC1)O)C
• Canonical SMILES: Fc1cccc(c1)CNC(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CC1
• InChI: InChI=1S/C17H23FN2O2/c1-12-11-20(8-7-17(12,22)14-5-6-14)16(21)19-10-13-3-2-4-15(18)9-13/h2-4,9,12,14,22H,5-8,10-11H2,1H3,(H,19,21)/t12-,17+/m1/s1
• InChIKey: LXRCSXRKDONEQE-PXAZEXFGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-cyclopropyl-N-[(3-fluorophenyl)methyl]-4-hydroxy-3-methylpiperidine-1-carboxamide
• IUPAC Traditional name: (3R,4R)-4-cyclopropyl-N-[(3-fluorophenyl)methyl]-4-hydroxy-3-methylpiperidine-1-carboxamide
• Synonyms: (3R*,4R*)-4-cyclopropyl-N-(3-fluorobenzyl)-4-hydroxy-3-methylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.077924
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6760983
• LogD (pH = 7.4): 1.6760985
• Log P: 1.6760986
• Molar Refractivity: 82.634 cm^3
• Polarizability: 31.770546 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.26
• LOG S: -3.37
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3