2-{4-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]piperidin-1-yl}-7-methoxy-4-methylquinazoline

• ChemBase ID: 397608
• Molecular Formular: C28H33FN4O3
• Molecular Mass: 492.5850232
• Monoisotopic Mass: 492.25366916
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1CCC(C(=O)N2CC(COc3ccc(F)cc3)CCC2)CC1
• Canonical SMILES: COc1ccc2c(c1)nc(nc2C)N1CCC(CC1)C(=O)N1CCCC(C1)COc1ccc(cc1)F
• InChI: InChI=1S/C28H33FN4O3/c1-19-25-10-9-24(35-2)16-26(25)31-28(30-19)32-14-11-21(12-15-32)27(34)33-13-3-4-20(17-33)18-36-23-7-5-22(29)6-8-23/h5-10,16,20-21H,3-4,11-15,17-18H2,1-2H3
• InChIKey: SKKCNAMTYUKGAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]piperidin-1-yl}-7-methoxy-4-methylquinazoline
• IUPAC Traditional name: 2-{4-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]piperidin-1-yl}-7-methoxy-4-methylquinazoline
• Synonyms: 2-[4-({3-[(4-fluorophenoxy)methyl]-1-piperidinyl}carbonyl)-1-piperidinyl]-7-methoxy-4-methylquinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.0129004
• LogD (pH = 7.4): 4.1933036
• Log P: 4.1961823
• Molar Refractivity: 137.1471 cm^3
• Polarizability: 53.23632 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.36
• LOG S: -6.65
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 5