N-(4-fluoro-2-methylphenyl)-4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide

• ChemBase ID: 773091
• Molecular Formular: C18H26FN3O2
• Molecular Mass: 335.4163432
• Monoisotopic Mass: 335.20090531
• SMILES: C(=O)(N1CCC(CC1)(CN1CCCC1)O)Nc1c(cc(cc1)F)C
• Canonical SMILES: Fc1ccc(c(c1)C)NC(=O)N1CCC(CC1)(O)CN1CCCC1
• InChI: InChI=1S/C18H26FN3O2/c1-14-12-15(19)4-5-16(14)20-17(23)22-10-6-18(24,7-11-22)13-21-8-2-3-9-21/h4-5,12,24H,2-3,6-11,13H2,1H3,(H,20,23)
• InChIKey: RACBFDWSKZVFID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluoro-2-methylphenyl)-4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(4-fluoro-2-methylphenyl)-4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide
• Synonyms: N-(4-fluoro-2-methylphenyl)-4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.771027
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7841337
• LogD (pH = 7.4): -0.68237156
• Log P: 1.6471564
• Molar Refractivity: 93.8227 cm^3
• Polarizability: 35.050735 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.19
• LOG S: -3.52
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 3