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

• ChemBase ID: 650766
• Molecular Formular: C22H34FN3O2
• Molecular Mass: 391.5226632
• Monoisotopic Mass: 391.26350556
• SMILES: N1(CC(C(=O)NCCOC)CCC1)C1CCN(Cc2c(cc(cc2)F)C)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccc(cc1C)F
• InChI: InChI=1S/C22H34FN3O2/c1-17-14-20(23)6-5-18(17)15-25-11-7-21(8-12-25)26-10-3-4-19(16-26)22(27)24-9-13-28-2/h5-6,14,19,21H,3-4,7-13,15-16H2,1-2H3,(H,24,27)
• InChIKey: RLLFOSFNPIDWSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.906651
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5497415
• LogD (pH = 7.4): -0.5879531
• Log P: 2.1963482
• Molar Refractivity: 111.2997 cm^3
• Polarizability: 42.863808 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: 2.28
• LOG S: -4.0
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 7