2-{4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl}-7-methanesulfonyl-4-methylquinazoline

• ChemBase ID: 484920
• Molecular Formular: C22H30N4O4S
• Molecular Mass: 446.563
• Monoisotopic Mass: 446.19877646
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CCC(C(=O)N2C[C@@H](O[C@@H](C2)C)C)CC1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C
• InChI: InChI=1S/C22H30N4O4S/c1-14-12-26(13-15(2)30-14)21(27)17-7-9-25(10-8-17)22-23-16(3)19-6-5-18(31(4,28)29)11-20(19)24-22/h5-6,11,14-15,17H,7-10,12-13H2,1-4H3/t14-,15+
• InChIKey: SNSRWEQXPXNGEY-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl}-7-methanesulfonyl-4-methylquinazoline
• IUPAC Traditional name: 2-{4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl}-7-methanesulfonyl-4-methylquinazoline
• Synonyms: 2-(4-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-1-piperidinyl)-4-methyl-7-(methylsulfonyl)quinazoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.672232
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.5115978
• LogD (pH = 7.4): 1.5117391
• Log P: 1.5117409
• Molar Refractivity: 119.6798 cm^3
• Polarizability: 47.489147 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.4
• LOG S: -3.71
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 2