N-[(3,4-difluorophenyl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase ID: 430420
• Molecular Formular: C21H31F2N3O
• Molecular Mass: 379.4871464
• Monoisotopic Mass: 379.24351907
• SMILES: N1(CC(C(=O)NCc2cc(c(cc2)F)F)CCC1)C1CCN(CC1)C(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(C)C)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H31F2N3O/c1-15(2)25-10-7-18(8-11-25)26-9-3-4-17(14-26)21(27)24-13-16-5-6-19(22)20(23)12-16/h5-6,12,15,17-18H,3-4,7-11,13-14H2,1-2H3,(H,24,27)
• InChIKey: YXTWXHBHZPTRRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-difluorophenyl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC Traditional name: N-[(3,4-difluorophenyl)methyl]-1-(1-isopropylpiperidin-4-yl)piperidine-3-carboxamide
• Synonyms: N-(3,4-difluorobenzyl)-1'-isopropyl-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.272688
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9200566
• LogD (pH = 7.4): -0.4789541
• Log P: 2.645987
• Molar Refractivity: 104.5988 cm^3
• Polarizability: 40.074257 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.05
• LOG S: -3.26
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4