(3-{2-[1-(isoquinolin-1-yl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)dimethylamine

• ChemBase ID: 634456
• Molecular Formular: C22H29N5
• Molecular Mass: 363.49916
• Monoisotopic Mass: 363.24229595
• SMILES: c1(C2CN(c3c4c(ccn3)cccc4)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)c1nccc2c1cccc2)C
• InChI: InChI=1S/C22H29N5/c1-25(2)13-6-15-26-16-12-24-21(26)19-8-5-14-27(17-19)22-20-9-4-3-7-18(20)10-11-23-22/h3-4,7,9-12,16,19H,5-6,8,13-15,17H2,1-2H3
• InChIKey: BLOMYRPYDFMMKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-{2-[1-(isoquinolin-1-yl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)dimethylamine
• IUPAC Traditional name: (3-{2-[1-(isoquinolin-1-yl)piperidin-3-yl]imidazol-1-yl}propyl)dimethylamine
• Synonyms: 3-[2-(1-isoquinolin-1-ylpiperidin-3-yl)-1H-imidazol-1-yl]-N,N-dimethylpropan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.2330594
• LogD (pH = 7.4): 0.7446113
• Log P: 3.1800363
• Molar Refractivity: 111.9123 cm^3
• Polarizability: 43.588764 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.62
• LOG S: -3.08
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 6