3-(4-methoxyphenyl)-1-{4-[2-(oxolan-2-yl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}propan-1-one

• ChemBase ID: 415498
• Molecular Formular: C25H30N4O3
• Molecular Mass: 434.5307
• Monoisotopic Mass: 434.23179084
• SMILES: c1(n(c2c(n1)cccn2)C1CCN(C(=O)CCc2ccc(cc2)OC)CC1)C1OCCC1
• Canonical SMILES: COc1ccc(cc1)CCC(=O)N1CCC(CC1)n1c(nc2c1nccc2)C1CCCO1
• InChI: InChI=1S/C25H30N4O3/c1-31-20-9-6-18(7-10-20)8-11-23(30)28-15-12-19(13-16-28)29-24-21(4-2-14-26-24)27-25(29)22-5-3-17-32-22/h2,4,6-7,9-10,14,19,22H,3,5,8,11-13,15-17H2,1H3
• InChIKey: RVMJYPQGQSLRTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-1-{4-[2-(oxolan-2-yl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 3-(4-methoxyphenyl)-1-{4-[2-(oxolan-2-yl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}propan-1-one
• Synonyms: 3-{1-[3-(4-methoxyphenyl)propanoyl]-4-piperidinyl}-2-(tetrahydro-2-furanyl)-3H-imidazo[4,5-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.574557
• LogD (pH = 7.4): 2.5746038
• Log P: 2.5746043
• Molar Refractivity: 121.3497 cm^3
• Polarizability: 47.740036 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.08
• LOG S: -4.71
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 5