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

• ChemBase ID: 350555
• Molecular Formular: C21H31F2N3O
• Molecular Mass: 379.4871464
• Monoisotopic Mass: 379.24351907
• SMILES: C(=O)(NC(C)C)C1CCN(C2CCN(Cc3c(cc(cc3)F)F)CC2)CC1
• Canonical SMILES: CC(NC(=O)C1CCN(CC1)C1CCN(CC1)Cc1ccc(cc1F)F)C
• InChI: InChI=1S/C21H31F2N3O/c1-15(2)24-21(27)16-5-11-26(12-6-16)19-7-9-25(10-8-19)14-17-3-4-18(22)13-20(17)23/h3-4,13,15-16,19H,5-12,14H2,1-2H3,(H,24,27)
• InChIKey: WGUQPXHFZPBRJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.994188
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3607657
• LogD (pH = 7.4): 0.08961479
• Log P: 2.4900796
• Molar Refractivity: 104.7528 cm^3
• Polarizability: 40.076298 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: 1.69
• LOG S: -2.99
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4