N-{imidazo[1,2-a]pyridin-2-ylmethyl}-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide

• ChemBase ID: 785727
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: n1c2n(cc1CNC(=O)CCN1CCN(c3cc(ccc3)C)CC1)cccc2
• Canonical SMILES: O=C(NCc1nc2n(c1)cccc2)CCN1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C22H27N5O/c1-18-5-4-6-20(15-18)26-13-11-25(12-14-26)10-8-22(28)23-16-19-17-27-9-3-2-7-21(27)24-19/h2-7,9,15,17H,8,10-14,16H2,1H3,(H,23,28)
• InChIKey: GNQFVSNEYNWTJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{imidazo[1,2-a]pyridin-2-ylmethyl}-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
• IUPAC Traditional name: N-{imidazo[1,2-a]pyridin-2-ylmethyl}-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
• Synonyms: N-(imidazo[1,2-a]pyridin-2-ylmethyl)-3-[4-(3-methylphenyl)-1-piperazinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.471
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8279664
• LogD (pH = 7.4): 1.3748227
• Log P: 2.1658087
• Molar Refractivity: 113.0496 cm^3
• Polarizability: 42.523884 Å^3
• Polar Surface Area: 52.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.23
• LOG S: -3.86
• Polar Surface Area: 52.88 Å^2
• Rotatable Bonds: 6