5-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]-2,4-dimethylpyrimidine

• ChemBase ID: 550148
• Molecular Formular: C19H22FN3O2
• Molecular Mass: 343.3952832
• Monoisotopic Mass: 343.16960518
• SMILES: C(=O)(c1c(nc(nc1)C)C)N1CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)C(=O)c1cnc(nc1C)C
• InChI: InChI=1S/C19H22FN3O2/c1-13-18(10-21-14(2)22-13)19(24)23-9-3-4-15(11-23)12-25-17-7-5-16(20)6-8-17/h5-8,10,15H,3-4,9,11-12H2,1-2H3
• InChIKey: VSIYPHJNIYWMMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]-2,4-dimethylpyrimidine
• IUPAC Traditional name: 5-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]-2,4-dimethylpyrimidine
• Synonyms: 5-({3-[(4-fluorophenoxy)methyl]-1-piperidinyl}carbonyl)-2,4-dimethylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2565553
• LogD (pH = 7.4): 2.2568057
• Log P: 2.2568088
• Molar Refractivity: 93.7298 cm^3
• Polarizability: 35.18442 Å^3
• Polar Surface Area: 55.32 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: 1.83
• LOG S: -3.27
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 4