2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]quinoline

• ChemBase ID: 794009
• Molecular Formular: C21H22N2O2
• Molecular Mass: 334.41158
• Monoisotopic Mass: 334.16812795
• SMILES: N1(c2nc3c(cc2)cccc3)CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)c1ccc2c(n1)cccc2)OC
• InChI: InChI=1S/C21H22N2O2/c1-24-17-8-9-20(25-2)18(13-17)16-11-12-23(14-16)21-10-7-15-5-3-4-6-19(15)22-21/h3-10,13,16H,11-12,14H2,1-2H3
• InChIKey: GMRJISLETRTRME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]quinoline
• IUPAC Traditional name: 2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]quinoline
• Synonyms: 2-[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9746919
• LogD (pH = 7.4): 4.4126205
• Log P: 4.4226336
• Molar Refractivity: 99.7554 cm^3
• Polarizability: 39.302483 Å^3
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.1
• LOG S: -4.29
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 4