N-{3-[cyclopentyl(methyl)amino]propyl}-1-[(2-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase ID: 470480
• Molecular Formular: C22H32FN3O2
• Molecular Mass: 389.5067832
• Monoisotopic Mass: 389.2478555
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCCN(C1CCCC1)C)Cc1c(F)cccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccc1F)NCCCN(C1CCCC1)C
• InChI: InChI=1S/C22H32FN3O2/c1-25(19-8-3-4-9-19)14-6-13-24-22(28)18-11-12-21(27)26(16-18)15-17-7-2-5-10-20(17)23/h2,5,7,10,18-19H,3-4,6,8-9,11-16H2,1H3,(H,24,28)
• InChIKey: CKXLTLMUQGTBLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[cyclopentyl(methyl)amino]propyl}-1-[(2-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: N-{3-[cyclopentyl(methyl)amino]propyl}-1-[(2-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
• Synonyms: N-{3-[cyclopentyl(methyl)amino]propyl}-1-(2-fluorobenzyl)-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.27299
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2893041
• LogD (pH = 7.4): -0.52442837
• Log P: 2.1845021
• Molar Refractivity: 108.6871 cm^3
• Polarizability: 41.937283 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.99
• LOG S: -3.15
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 8