2-{[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 316923
• Molecular Formular: C25H29ClN4O
• Molecular Mass: 436.97696
• Monoisotopic Mass: 436.20298925
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN1Cc2c(CC1)cccc2)C(=O)N1CCCCCCC1
• Canonical SMILES: Clc1ccc2n(c1)c(CN1CCc3c(C1)cccc3)c(n2)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C25H29ClN4O/c26-21-10-11-23-27-24(25(31)29-13-6-2-1-3-7-14-29)22(30(23)17-21)18-28-15-12-19-8-4-5-9-20(19)16-28/h4-5,8-11,17H,1-3,6-7,12-16,18H2
• InChIKey: LMZAKCCDWHAQMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-{[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-{[2-(1-azocanylcarbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3156383
• LogD (pH = 7.4): 4.353798
• Log P: 4.4126997
• Molar Refractivity: 126.9274 cm^3
• Polarizability: 47.834877 Å^3
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.93
• LOG S: -4.84
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 3