6-ethoxy-2-{4-[2-(4-fluorophenyl)piperidine-1-carbonyl]piperidin-1-yl}-4-methylquinazoline

• ChemBase ID: 314907
• Molecular Formular: C28H33FN4O2
• Molecular Mass: 476.5856232
• Monoisotopic Mass: 476.25875454
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCC(C(=O)N2C(c3ccc(cc3)F)CCCC2)CC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)C(=O)N1CCCCC1c1ccc(cc1)F
• InChI: InChI=1S/C28H33FN4O2/c1-3-35-23-11-12-25-24(18-23)19(2)30-28(31-25)32-16-13-21(14-17-32)27(34)33-15-5-4-6-26(33)20-7-9-22(29)10-8-20/h7-12,18,21,26H,3-6,13-17H2,1-2H3
• InChIKey: VVYMTDBQBZHFJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethoxy-2-{4-[2-(4-fluorophenyl)piperidine-1-carbonyl]piperidin-1-yl}-4-methylquinazoline
• IUPAC Traditional name: 6-ethoxy-2-{4-[2-(4-fluorophenyl)piperidine-1-carbonyl]piperidin-1-yl}-4-methylquinazoline
• Synonyms: 6-ethoxy-2-(4-{[2-(4-fluorophenyl)-1-piperidinyl]carbonyl}-1-piperidinyl)-4-methylquinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.986244
• LogD (pH = 7.4): 5.032603
• Log P: 5.033228
• Molar Refractivity: 135.6171 cm^3
• Polarizability: 52.552715 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.95
• LOG S: -8.56
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3