6-(3-fluorophenyl)-N-[(3-hydroxypyrrolidin-3-yl)methyl]pyridine-3-carboxamide

• ChemBase ID: 520405
• Molecular Formular: C17H18FN3O2
• Molecular Mass: 315.3421232
• Monoisotopic Mass: 315.13830505
• SMILES: c1(C(=O)NCC2(CCNC2)O)cnc(c2cc(F)ccc2)cc1
• Canonical SMILES: Fc1cccc(c1)c1ccc(cn1)C(=O)NCC1(O)CNCC1
• InChI: InChI=1S/C17H18FN3O2/c18-14-3-1-2-12(8-14)15-5-4-13(9-20-15)16(22)21-11-17(23)6-7-19-10-17/h1-5,8-9,19,23H,6-7,10-11H2,(H,21,22)
• InChIKey: PATRCIBWSWZARH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-fluorophenyl)-N-[(3-hydroxypyrrolidin-3-yl)methyl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-(3-fluorophenyl)-N-[(3-hydroxypyrrolidin-3-yl)methyl]pyridine-3-carboxamide
• Synonyms: 6-(3-fluorophenyl)-N-[(3-hydroxy-3-pyrrolidinyl)methyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.652254
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.411233
• LogD (pH = 7.4): -2.0032537
• Log P: 0.8231325
• Molar Refractivity: 84.3297 cm^3
• Polarizability: 33.49067 Å^3
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.81
• LOG S: -2.19
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 4