1-({2-[3-(1H-imidazol-1-yl)propoxy]phenyl}methyl)pyrrolidin-3-amine

• ChemBase ID: 341353
• Molecular Formular: C17H24N4O
• Molecular Mass: 300.39866
• Monoisotopic Mass: 300.19501141
• SMILES: N1(Cc2c(OCCCn3cncc3)cccc2)CC(CC1)N
• Canonical SMILES: NC1CCN(C1)Cc1ccccc1OCCCn1cncc1
• InChI: InChI=1S/C17H24N4O/c18-16-6-9-21(13-16)12-15-4-1-2-5-17(15)22-11-3-8-20-10-7-19-14-20/h1-2,4-5,7,10,14,16H,3,6,8-9,11-13,18H2
• InChIKey: DLIHMNOIYRVEKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({2-[3-(1H-imidazol-1-yl)propoxy]phenyl}methyl)pyrrolidin-3-amine
• IUPAC Traditional name: 1-({2-[3-(imidazol-1-yl)propoxy]phenyl}methyl)pyrrolidin-3-amine
• Synonyms: 1-{2-[3-(1H-imidazol-1-yl)propoxy]benzyl}pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.3749695
• LogD (pH = 7.4): -1.3732082
• Log P: 0.87507606
• Molar Refractivity: 88.3862 cm^3
• Polarizability: 34.390934 Å^3
• Polar Surface Area: 56.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.85
• LOG S: -1.11
• Polar Surface Area: 56.31 Å^2
• Rotatable Bonds: 7