4-(5-{4-[(2-fluorophenyl)methyl]piperidine-1-carbonyl}pyrimidin-2-yl)morpholine

• ChemBase ID: 517492
• Molecular Formular: C21H25FN4O2
• Molecular Mass: 384.4472032
• Monoisotopic Mass: 384.19615428
• SMILES: c1(ncc(C(=O)N2CCC(Cc3c(F)cccc3)CC2)cn1)N1CCOCC1
• Canonical SMILES: O=C(c1cnc(nc1)N1CCOCC1)N1CCC(CC1)Cc1ccccc1F
• InChI: InChI=1S/C21H25FN4O2/c22-19-4-2-1-3-17(19)13-16-5-7-25(8-6-16)20(27)18-14-23-21(24-15-18)26-9-11-28-12-10-26/h1-4,14-16H,5-13H2
• InChIKey: NBRWYPAAWATFRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-{4-[(2-fluorophenyl)methyl]piperidine-1-carbonyl}pyrimidin-2-yl)morpholine
• IUPAC Traditional name: 4-(5-{4-[(2-fluorophenyl)methyl]piperidine-1-carbonyl}pyrimidin-2-yl)morpholine
• Synonyms: 4-(5-{[4-(2-fluorobenzyl)-1-piperidinyl]carbonyl}-2-pyrimidinyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7744672
• LogD (pH = 7.4): 2.7745166
• Log P: 2.774517
• Molar Refractivity: 106.6462 cm^3
• Polarizability: 39.379257 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.33
• LOG S: -3.99
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4