4-benzyl-1-{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidine

• ChemBase ID: 397662
• Molecular Formular: C25H30N4O
• Molecular Mass: 402.5319
• Monoisotopic Mass: 402.2419616
• SMILES: c1(c(n2c(n1)cccc2)CN1CCC(Cc2ccccc2)CC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCC(CC1)Cc1ccccc1)cccc2)N1CCCC1
• InChI: InChI=1S/C25H30N4O/c30-25(28-13-6-7-14-28)24-22(29-15-5-4-10-23(29)26-24)19-27-16-11-21(12-17-27)18-20-8-2-1-3-9-20/h1-5,8-10,15,21H,6-7,11-14,16-19H2
• InChIKey: ZUYOTAQRTRANRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-1-{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidine
• IUPAC Traditional name: 4-benzyl-1-{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidine
• Synonyms: 3-[(4-benzyl-1-piperidinyl)methyl]-2-(1-pyrrolidinylcarbonyl)imidazo[1,2-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8769416
• LogD (pH = 7.4): 2.6486158
• Log P: 3.4263453
• Molar Refractivity: 121.784 cm^3
• Polarizability: 45.97731 Å^3
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.61
• LOG S: -4.67
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 5