1-{1-[(3-fluorophenyl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)piperidine-3-carboxamide

• ChemBase ID: 713367
• Molecular Formular: C21H32FN3O2
• Molecular Mass: 377.4960832
• Monoisotopic Mass: 377.2478555
• SMILES: N1(CC(C(=O)NCCOC)CCC1)C1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C21H32FN3O2/c1-27-13-9-23-21(26)18-5-3-10-25(16-18)20-7-11-24(12-8-20)15-17-4-2-6-19(22)14-17/h2,4,6,14,18,20H,3,5,7-13,15-16H2,1H3,(H,23,26)
• InChIKey: IFGIVLKYULQWGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(3-fluorophenyl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-{1-[(3-fluorophenyl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)piperidine-3-carboxamide
• Synonyms: 1'-(3-fluorobenzyl)-N-(2-methoxyethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.876915
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8168728
• LogD (pH = 7.4): -1.0370353
• Log P: 1.6829267
• Molar Refractivity: 106.2585 cm^3
• Polarizability: 41.100502 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.82
• LOG S: -3.51
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 7