3-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}isoquinoline

• ChemBase ID: 690741
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c1(C2CN(C(=O)c3ncc4c(c3)cccc4)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)c1ncc2c(c1)cccc2
• InChI: InChI=1S/C21H24N4O2/c1-27-12-11-24-10-8-22-20(24)18-7-4-9-25(15-18)21(26)19-13-16-5-2-3-6-17(16)14-23-19/h2-3,5-6,8,10,13-14,18H,4,7,9,11-12,15H2,1H3
• InChIKey: QUPXPVAVESPQEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}isoquinoline
• IUPAC Traditional name: 3-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidine-1-carbonyl}isoquinoline
• Synonyms: 3-({3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)isoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3771752
• LogD (pH = 7.4): 2.0079768
• Log P: 2.0357978
• Molar Refractivity: 103.829 cm^3
• Polarizability: 40.799263 Å^3
• Polar Surface Area: 60.25 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: 0.98
• LOG S: -2.69
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5