(2R,6S)-4-{[2-(4-cyclohexylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-2,6-dimethylmorpholine

• ChemBase ID: 783274
• Molecular Formular: C25H37N5O2
• Molecular Mass: 439.59358
• Monoisotopic Mass: 439.29472545
• SMILES: c1(c(n2c(n1)cccc2)CN1C[C@@H](O[C@@H](C1)C)C)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)Cc1c(nc2n1cccc2)C(=O)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C25H37N5O2/c1-19-16-27(17-20(2)32-19)18-22-24(26-23-10-6-7-11-30(22)23)25(31)29-14-12-28(13-15-29)21-8-4-3-5-9-21/h6-7,10-11,19-21H,3-5,8-9,12-18H2,1-2H3/t19-,20+
• InChIKey: FVWRYJUSWOFDBS-BGYRXZFFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6S)-4-{[2-(4-cyclohexylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-2,6-dimethylmorpholine
• IUPAC Traditional name: (2R,6S)-4-{[2-(4-cyclohexylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-2,6-dimethylmorpholine
• Synonyms: 2-[(4-cyclohexyl-1-piperazinyl)carbonyl]-3-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}imidazo[1,2-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.67800814
• LogD (pH = 7.4): 1.8910059
• Log P: 2.5658298
• Molar Refractivity: 127.8328 cm^3
• Polarizability: 48.989693 Å^3
• Polar Surface Area: 53.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.35
• LOG S: -2.64
• Polar Surface Area: 53.32 Å^2
• Rotatable Bonds: 4