1-[1-(3-fluorobenzoyl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide

• ChemBase ID: 632597
• Molecular Formular: C21H30FN3O3
• Molecular Mass: 391.4796032
• Monoisotopic Mass: 391.22712006
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCCOC)CCC2)CC1)c1cc(F)ccc1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)c1cccc(c1)F
• InChI: InChI=1S/C21H30FN3O3/c1-28-13-9-23-20(26)17-5-3-10-25(15-17)19-7-11-24(12-8-19)21(27)16-4-2-6-18(22)14-16/h2,4,6,14,17,19H,3,5,7-13,15H2,1H3,(H,23,26)
• InChIKey: WITHTWUZVMRORJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.61575
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.341212
• LogD (pH = 7.4): -1.0429206
• Log P: 1.0395224
• Molar Refractivity: 106.5876 cm^3
• Polarizability: 40.606693 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.71
• LOG S: -2.66
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6