6-[3-(3-fluorophenoxymethyl)piperidine-1-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 752263
• Molecular Formular: C19H22FN3O4
• Molecular Mass: 375.3940832
• Monoisotopic Mass: 375.15943442
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CC(COc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)OCC1CCCN(C1)C(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C19H22FN3O4/c1-21-16(10-17(24)22(2)19(21)26)18(25)23-8-4-5-13(11-23)12-27-15-7-3-6-14(20)9-15/h3,6-7,9-10,13H,4-5,8,11-12H2,1-2H3
• InChIKey: RRCXKFDLKUCGQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(3-fluorophenoxymethyl)piperidine-1-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-[3-(3-fluorophenoxymethyl)piperidine-1-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
• Synonyms: 6-({3-[(3-fluorophenoxy)methyl]-1-piperidinyl}carbonyl)-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1571672
• LogD (pH = 7.4): 1.1571678
• Log P: 1.1571678
• Molar Refractivity: 97.6034 cm^3
• Polarizability: 36.63911 Å^3
• Polar Surface Area: 70.16 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: 2.13
• LOG S: -3.76
• Polar Surface Area: 73.54 Å^2
• Rotatable Bonds: 4