(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)({[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine

• ChemBase ID: 793276
• Molecular Formular: C25H30N4O2
• Molecular Mass: 418.5313
• Monoisotopic Mass: 418.23687622
• SMILES: c1(nc2n(c1CNCC1c3c(CCO1)cccc3)cccc2C)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCC1OCCc3c1cccc3)cccc2C)N1CCCCC1
• InChI: InChI=1S/C25H30N4O2/c1-18-8-7-14-29-21(23(27-24(18)29)25(30)28-12-5-2-6-13-28)16-26-17-22-20-10-4-3-9-19(20)11-15-31-22/h3-4,7-10,14,22,26H,2,5-6,11-13,15-17H2,1H3
• InChIKey: YBVBBHPWXAYGLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,4-dihydro-1H-2-benzopyran-1-ylmethyl)({[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• IUPAC Traditional name: (3,4-dihydro-1H-2-benzopyran-1-ylmethyl)({[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• Synonyms: (3,4-dihydro-1H-isochromen-1-ylmethyl){[8-methyl-2-(1-piperidinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.48671314
• LogD (pH = 7.4): 2.2181654
• Log P: 3.0626829
• Molar Refractivity: 123.3808 cm^3
• Polarizability: 46.57446 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.78
• LOG S: -4.96
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 5