2-{4-[3-(2,3-dimethoxyphenyl)pyrrolidine-1-carbonyl]piperidin-1-yl}-6-fluoro-4-methylquinazoline

• ChemBase ID: 319401
• Molecular Formular: C27H31FN4O3
• Molecular Mass: 478.5584432
• Monoisotopic Mass: 478.23801909
• SMILES: c1(nc(c2c(n1)ccc(c2)F)C)N1CCC(C(=O)N2CC(c3c(c(OC)ccc3)OC)CC2)CC1
• Canonical SMILES: COc1c(OC)cccc1C1CCN(C1)C(=O)C1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C27H31FN4O3/c1-17-22-15-20(28)7-8-23(22)30-27(29-17)31-12-9-18(10-13-31)26(33)32-14-11-19(16-32)21-5-4-6-24(34-2)25(21)35-3/h4-8,15,18-19H,9-14,16H2,1-3H3
• InChIKey: HHXDBRSCVOVZKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[3-(2,3-dimethoxyphenyl)pyrrolidine-1-carbonyl]piperidin-1-yl}-6-fluoro-4-methylquinazoline
• IUPAC Traditional name: 2-{4-[3-(2,3-dimethoxyphenyl)pyrrolidine-1-carbonyl]piperidin-1-yl}-6-fluoro-4-methylquinazoline
• Synonyms: 2-(4-{[3-(2,3-dimethoxyphenyl)-1-pyrrolidinyl]carbonyl}-1-piperidinyl)-6-fluoro-4-methylquinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.783019
• LogD (pH = 7.4): 3.7886443
• Log P: 3.7887163
• Molar Refractivity: 133.0145 cm^3
• Polarizability: 51.398003 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.75
• LOG S: -6.15
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 3